N-benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 643059
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC(C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C23H37N3O/c1-23(2,3)18-25-14-11-21(12-15-25)26-13-7-10-20(17-26)22(27)24-16-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,24,27)
• InChIKey: BITQBFXCVZOKGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.814013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4856522
• LogD (pH = 7.4): -0.1020615
• Log P: 3.2095044
• 摩尔折射率: 113.1409 cm^3
• 极化性: 44.466385 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6