N4,4-dimethyl-N1-[4-(3-methylphenyl)phenyl]piperidine-1,4-dicarboxamide

• ChemBase编号: 618514
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(C(=O)NC)(CC1)C)Nc1ccc(c2cc(ccc2)C)cc1
• Canonical SMILES: CNC(=O)C1(C)CCN(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C22H27N3O2/c1-16-5-4-6-18(15-16)17-7-9-19(10-8-17)24-21(27)25-13-11-22(2,12-14-25)20(26)23-3/h4-10,15H,11-14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: JDMWINJBTGZDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,4-dimethyl-N1-[4-(3-methylphenyl)phenyl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N4,4-dimethyl-N1-[4-(3-methylphenyl)phenyl]piperidine-1,4-dicarboxamide
• 别名: N~4~,4-dimethyl-N~1~-(3'-methylbiphenyl-4-yl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.384761
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.531268
• LogD (pH = 7.4): 3.5312674
• Log P: 3.531268
• 摩尔折射率: 109.1703 cm^3
• 极化性: 42.43909 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3