N-(pyridin-3-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 543647
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)N1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C22H33N5O2/c28-21(24-16-18-5-3-9-23-15-18)19-6-4-12-27(17-19)20-7-13-26(14-8-20)22(29)25-10-1-2-11-25/h3,5,9,15,19-20H,1-2,4,6-8,10-14,16-17H2,(H,24,28)
• InChIKey: JKPPJADPWFAEAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(pyridin-3-ylmethyl)-1'-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.310301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3275077
• LogD (pH = 7.4): -1.9579586
• Log P: 0.116026245
• Molar Refractivity: 113.124 cm^3
• Polarizability: 43.631393 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -1.49
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4