1-cyclopentyl-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 645876
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(C(=O)NCCCc2ncccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C19H27N3O2/c23-18-11-10-15(14-22(18)17-8-1-2-9-17)19(24)21-13-5-7-16-6-3-4-12-20-16/h3-4,6,12,15,17H,1-2,5,7-11,13-14H2,(H,21,24)
• InChIKey: HBUBZSTYXYWCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-[3-(2-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.62785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3052902
• LogD (pH = 7.4): 1.3520368
• Log P: 1.3526692
• 摩尔折射率: 92.3615 cm^3
• 极化性: 36.17114 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.95
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6