N-(3,4-dimethylphenyl)-1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-3-amine

• ChemBase编号: 841892
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)c2cc3[nH]c(nc3cc2)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1[nH]c2c(n1)ccc(c2)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N4O/c1-14-6-8-18(11-15(14)2)25-19-5-4-10-26(13-19)22(27)17-7-9-20-21(12-17)24-16(3)23-20/h6-9,11-12,19,25H,4-5,10,13H2,1-3H3,(H,23,24)
• InChIKey: FJOCAVXKQLRYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.357574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.722182
• LogD (pH = 7.4): 3.4285924
• Log P: 3.4474676
• 摩尔折射率: 109.8574 cm^3
• 极化性: 42.00417 Å^3
• 极化表面积: 61.02 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: 3.97
• LOG S: -5.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3