N1,N1-dimethyl-N4-[(3-phenylphenyl)methyl]piperidine-1,4-dicarboxamide

• ChemBase编号: 719011
• 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)NCc2cc(c3ccccc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24(2)22(27)25-13-11-19(12-14-25)21(26)23-16-17-7-6-10-20(15-17)18-8-4-3-5-9-18/h3-10,15,19H,11-14,16H2,1-2H3,(H,23,26)
• InChIKey: FEVZPEIYMSUZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-[(3-phenylphenyl)methyl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-[(3-phenylphenyl)methyl]piperidine-1,4-dicarboxamide
• 别名: N~4~-(biphenyl-3-ylmethyl)-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.84601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3924127
• LogD (pH = 7.4): 2.392413
• Log P: 2.392413
• 摩尔折射率: 107.579 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: 2.96
• LOG S: -4.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4