N,N-dimethyl-4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase编号: 769908
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)N(C)C)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c1-24(2)22(28)25-15-11-20(12-16-25)26-14-6-9-19(17-26)21(27)23-13-10-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3,(H,23,27)
• InChIKey: SRHIYGXTVOYCHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~',N~1~'-dimethyl-N~3~-(2-phenylethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.83559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1658616
• LogD (pH = 7.4): -0.8725676
• Log P: 1.2165624
• 摩尔折射率: 112.4949 cm^3
• 极化性: 43.4141 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.92
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5