dimethyl[(4-methyl-5-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 561483
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2nc3c(n2C)cccc3)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H29N7/c1-24(2)13-19-22-23-20(26(19)4)15-9-11-27(12-10-15)14-18-21-16-7-5-6-8-17(16)25(18)3/h5-8,15H,9-14H2,1-4H3
• InChIKey: ZBFQVKXPBNJSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9167811
• LogD (pH = 7.4): 0.69403934
• Log P: 1.0498278
• 摩尔折射率: 109.9092 cm^3
• 极化性: 42.52511 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.7
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5