N-(3,4-dimethylphenyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine

• ChemBase编号: 679320
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-13-7-8-17(10-14(13)2)23-18-6-5-9-24(12-18)20(25)19-11-15(3)21-16(4)22-19/h7-8,10-11,18,23H,5-6,9,12H2,1-4H3
• InChIKey: HSURTWXNYHUDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0281093
• LogD (pH = 7.4): 3.1758976
• Log P: 3.178148
• 摩尔折射率: 102.0144 cm^3
• 极化性: 37.648758 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3