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

• ChemBase ID: 841151
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCN)CC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c21-8-5-19(26)24-11-6-18(7-12-24)25-10-2-4-17(15-25)20(27)23-14-16-3-1-9-22-13-16/h1,3,9,13,17-18H,2,4-8,10-12,14-15,21H2,(H,23,27)
• InChIKey: MNUVOZGJANZEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.172 cm^3
• Polarizability: 41.064682 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.303408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.4749937
• LogD (pH = 7.4): -4.9026866
• Log P: -1.0906949

供应商提供(Chembridge)

• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -1.35