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

• ChemBase编号: 756016
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(CC(C(=O)NCC(C)(C)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCC(C)(C)C
• InChI: InChI=1S/C24H39N3O/c1-24(2,3)19-25-23(28)21-10-7-14-27(18-21)22-12-16-26(17-13-22)15-11-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3,(H,25,28)
• InChIKey: ROSKDYLSIRIBON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.14965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9205712
• LogD (pH = 7.4): 0.44484517
• Log P: 3.4981656
• 摩尔折射率: 117.8959 cm^3
• 极化性: 46.23561 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.34
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7