N-cyclopropyl-N-{1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase ID: 695722
• Molecular Formular: C29H38N4O2
• Molecular Mass: 474.63762
• Monoisotopic Mass: 474.29947648
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(C(=O)C2CN(CCC2)C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-31-17-7-10-24(21-31)28(34)32-18-14-23(15-19-32)27(20-22-8-3-2-4-9-22)33(25-12-13-25)29(35)26-11-5-6-16-30-26/h2-6,8-9,11,16,23-25,27H,7,10,12-15,17-21H2,1H3
• InChIKey: MEQIRHFBNFIBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-N-(1-{1-[(1-methyl-3-piperidinyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10475804
• LogD (pH = 7.4): 1.6691582
• Log P: 3.3347166
• Molar Refractivity: 138.7625 cm^3
• Polarizability: 53.720844 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -2.89
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7