N1,N1-dimethyl-N3-[(3-phenylphenyl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 412430
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CC(C(=O)NCc2cc(c3ccccc3)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24(2)22(27)25-13-7-12-20(16-25)21(26)23-15-17-8-6-11-19(14-17)18-9-4-3-5-10-18/h3-6,8-11,14,20H,7,12-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: MAUPPDBUPZOMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[(3-phenylphenyl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[(3-phenylphenyl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-(biphenyl-3-ylmethyl)-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.826796
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5483203
• LogD (pH = 7.4): 2.5483205
• Log P: 2.5483205
• 摩尔折射率: 107.425 cm^3
• 极化性: 42.528698 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4