N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 603295
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCC2(O)CCCCC2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H29N3O3/c24-18-8-7-16(14-23(18)13-9-17-6-2-5-12-21-17)19(25)22-15-20(26)10-3-1-4-11-20/h2,5-6,12,16,26H,1,3-4,7-11,13-15H2,(H,22,25)
• InChIKey: PNNUHUHZWZCUIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6982703
• LogD (pH = 7.4): 0.7416589
• Log P: 0.7422434
• 摩尔折射率: 98.3894 cm^3
• 极化性: 38.643143 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.27
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6