N-(1-benzylpyrrolidin-3-yl)-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 858297
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)CCC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-33-25-23(8-5-14-27-25)26(32)30-16-11-20(12-17-30)9-10-24(31)28-22-13-15-29(19-22)18-21-6-3-2-4-7-21/h2-8,14,20,22H,9-13,15-19H2,1H3,(H,28,31)
• InChIKey: CSXBRPAKZOQMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3970619
• LogD (pH = 7.4): 1.3756274
• Log P: 2.3046858
• Molar Refractivity: 129.0248 cm^3
• Polarizability: 49.59788 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: 2.59
• LOG S: -4.86
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7