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

• ChemBase编号: 443636
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)C(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(C)(C)C)NCCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c1-24(2,3)23(29)26-16-12-21(13-17-26)27-15-7-10-20(18-27)22(28)25-14-11-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,25,28)
• InChIKey: NBOAHVDEHUSOFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4866943
• LogD (pH = 7.4): 0.78641826
• Log P: 2.9022923
• 摩尔折射率: 117.7272 cm^3
• 极化性: 45.9659 Å^3
• 极化表面积: 52.65 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: 2.01
• LOG S: -3.65
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6