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

• ChemBase编号: 824632
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)(CO)C
• InChI: InChI=1S/C21H34N4O3/c1-21(15-26,16-27)23-20(28)18-3-2-10-25(14-18)19-6-11-24(12-7-19)13-17-4-8-22-9-5-17/h4-5,8-9,18-19,26-27H,2-3,6-7,10-16H2,1H3,(H,23,28)
• InChIKey: LRRDWFACSSXNKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.354476
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.346795
• LogD (pH = 7.4): -3.2798843
• Log P: -0.67033243
• 摩尔折射率: 109.7347 cm^3
• 极化性: 42.938103 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.23
• LOG S: -1.86
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7