(5S)-5-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 367727
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: C(=O)(N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1)[C@H]1NC(=O)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C26H34N4O3/c1-29(18-21-7-3-4-13-27-21)24(17-19-6-5-8-22(16-19)33-2)20-11-14-30(15-12-20)26(32)23-9-10-25(31)28-23/h3-8,13,16,20,23-24H,9-12,14-15,17-18H2,1-2H3,(H,28,31)/t23-,24?/m0/s1
• InChIKey: NQUUZXSVPNAUHV-UXMRNZNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• Synonyms: (5S)-5-[(4-{2-(3-methoxyphenyl)-1-[methyl(2-pyridinylmethyl)amino]ethyl}-1-piperidinyl)carbonyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.526953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2355074
• LogD (pH = 7.4): 0.4876144
• Log P: 1.7416494
• Molar Refractivity: 127.407 cm^3
• Polarizability: 49.72974 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -0.46
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7