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

• ChemBase ID: 646871
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCO)CC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c25-12-7-19(26)23-10-5-18(6-11-23)24-9-2-4-17(15-24)20(27)22-14-16-3-1-8-21-13-16/h1,3,8,13,17-18,25H,2,4-7,9-12,14-15H2,(H,22,27)
• InChIKey: BYSRRXIDGQASRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.43406
• LogD (pH = 7.4): -3.0844908
• Log P: -0.9838131
• Molar Refractivity: 103.5145 cm^3
• Polarizability: 40.169662 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.74
• LOG S: -1.31
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 6