N4-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 710804
• 分子式: C21H31ClN4O2
• 平均质量: 406.94944
• 单一同位素质量: 406.21355393
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4O2/c1-24(2)21(28)26-12-9-17(10-13-26)20(27)23-19-4-3-11-25(15-19)14-16-5-7-18(22)8-6-16/h5-8,17,19H,3-4,9-15H2,1-2H3,(H,23,27)
• InChIKey: GEHYJUYOCMWAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[1-(4-chlorobenzyl)-3-piperidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.075099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14697848
• LogD (pH = 7.4): 1.6271516
• Log P: 1.8334414
• 摩尔折射率: 112.4779 cm^3
• 极化性: 43.445496 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.82
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4