N-(3-{[(1-benzylpiperidin-4-yl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)pyridine-2-carboxamide

• ChemBase ID: 848699
• Molecular Formular: C30H35N5O2
• Molecular Mass: 497.6312
• Monoisotopic Mass: 497.27907539
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC1CCN(Cc2ccccc2)CC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(CNC2CCN(CC2)Cc2ccccc2)cc(c1)NC(=O)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C30H35N5O2/c36-29(28-10-4-5-13-31-28)33-27-19-24(18-25(20-27)30(37)35-14-6-7-15-35)21-32-26-11-16-34(17-12-26)22-23-8-2-1-3-9-23/h1-5,8-10,13,18-20,26,32H,6-7,11-12,14-17,21-22H2,(H,33,36)
• InChIKey: BWRIYYFAJREKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(1-benzylpiperidin-4-yl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(3-{[(1-benzylpiperidin-4-yl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)pyridine-2-carboxamide
• Synonyms: N-[3-{[(1-benzyl-4-piperidinyl)amino]methyl}-5-(1-pyrrolidinylcarbonyl)phenyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5878122
• LogD (pH = 7.4): 1.0460212
• Log P: 3.2467265
• Molar Refractivity: 148.7871 cm^3
• Polarizability: 56.324112 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.7
• LOG S: -5.21
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 8