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

• ChemBase编号: 729521
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)CO
• InChI: InChI=1S/C20H32N4O3/c25-14-18(15-26)22-20(27)17-2-1-9-24(13-17)19-5-10-23(11-6-19)12-16-3-7-21-8-4-16/h3-4,7-8,17-19,25-26H,1-2,5-6,9-15H2,(H,22,27)
• InChIKey: ZXVUHQJQIZIHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67179
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.625812
• LogD (pH = 7.4): -3.6251194
• Log P: -0.95090914
• 摩尔折射率: 105.0965 cm^3
• 极化性: 41.098774 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: -0.58
• LOG S: -1.46
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7