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

• ChemBase编号: 675050
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(CC(CO)(C)C)C
• Canonical SMILES: OCC(CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C)(C)C
• InChI: InChI=1S/C23H38N4O2/c1-23(2,18-28)17-25(3)22(29)20-5-4-12-27(16-20)21-8-13-26(14-9-21)15-19-6-10-24-11-7-19/h6-7,10-11,20-21,28H,4-5,8-9,12-18H2,1-3H3
• InChIKey: HDIDKXNHGLQFQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.087494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7528791
• LogD (pH = 7.4): -1.8302372
• Log P: 0.9347368
• 摩尔折射率: 117.6554 cm^3
• 极化性: 45.998894 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.44
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7