N1,N1-dimethyl-N4-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1,4-dicarboxamide

• ChemBase编号: 679703
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(CCc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c1-24(2)22(28)26-15-11-19(12-16-26)21(27)23-20-9-6-13-25(17-20)14-10-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3,(H,23,27)
• InChIKey: FKRXWFWDAYODOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-[1-(2-phenylethyl)-3-piperidinyl]-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.870743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2743765
• LogD (pH = 7.4): 0.49053302
• Log P: 1.5180578
• 摩尔折射率: 112.4281 cm^3
• 极化性: 43.337765 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: 2.0
• LOG S: -3.67
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5