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

• ChemBase编号: 832608
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCC2(O)CCCCC2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H27N3O3/c23-17-8-7-15(12-22(17)13-16-6-2-5-11-20-16)18(24)21-14-19(25)9-3-1-4-10-19/h2,5-6,11,15,25H,1,3-4,7-10,12-14H2,(H,21,24)
• InChIKey: NMJAPHYDJDTNCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4875442
• LogD (pH = 7.4): 0.5050031
• Log P: 0.50523067
• 摩尔折射率: 93.69 cm^3
• 极化性: 36.80431 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.75
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5