N-(1-benzylpyrrolidin-3-yl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 554776
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1)c1cnc(cc1)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C26H34N4O2/c1-20-7-9-23(17-27-20)26(32)30-15-11-21(12-16-30)8-10-25(31)28-24-13-14-29(19-24)18-22-5-3-2-4-6-22/h2-7,9,17,21,24H,8,10-16,18-19H2,1H3,(H,28,31)
• InChIKey: KUAATFDHXUSMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.513379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73112774
• LogD (pH = 7.4): 1.0698377
• Log P: 1.9992697
• Molar Refractivity: 126.8396 cm^3
• Polarizability: 48.83897 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -4.95
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7