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

• ChemBase编号: 749773
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C(CC(O)(C)C)C)CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(CC(O)(C)C)C)NCc1ccccn1
• InChI: InChI=1S/C23H38N4O2/c1-18(16-23(2,3)29)26-14-9-21(10-15-26)27-12-7-19(8-13-27)22(28)25-17-20-6-4-5-11-24-20/h4-6,11,18-19,21,29H,7-10,12-17H2,1-3H3,(H,25,28)
• InChIKey: DDOMMARIMNBOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.81057
• LogD (pH = 7.4): -2.286224
• Log P: 0.7786767
• 摩尔折射率: 117.107 cm^3
• 极化性: 45.999973 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 0.14
• LOG S: -2.64
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7