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

• ChemBase ID: 422109
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1)[C@H]1NC(=O)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)[C@@H]1CCC(=O)N1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H36N4O3/c1-34-17-16-31(20-22-8-5-13-28-19-22)25(18-21-6-3-2-4-7-21)23-11-14-30(15-12-23)27(33)24-9-10-26(32)29-24/h2-8,13,19,23-25H,9-12,14-18,20H2,1H3,(H,29,32)/t24-,25?/m0/s1
• InChIKey: TYPOHTLOBLHHAY-SKCDSABHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.488173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5619342
• LogD (pH = 7.4): -0.1454987
• Log P: 1.7708733
• Molar Refractivity: 132.5095 cm^3
• Polarizability: 51.586994 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -1.88
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 9