N-(1-hydroxy-2-methylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 379576
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C21H34N4O2/c1-21(2,16-26)23-20(27)18-6-4-10-25(15-18)19-7-11-24(12-8-19)14-17-5-3-9-22-13-17/h3,5,9,13,18-19,26H,4,6-8,10-12,14-16H2,1-2H3,(H,23,27)
• InChIKey: SXDJZJDDUFQEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.447314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2105575
• LogD (pH = 7.4): -2.2036688
• Log P: 0.37657753
• 摩尔折射率: 108.191 cm^3
• 极化性: 42.314384 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.15
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6