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

• ChemBase编号: 754324
• 分子式: C23H36N6
• 平均质量: 396.57214
• 单一同位素质量: 396.30014518
• SMILES: n1(c(nnc1C1CCN(C2CCN(c3ccc(cc3)C)CC2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H36N6/c1-18-5-7-20(8-6-18)29-15-11-21(12-16-29)28-13-9-19(10-14-28)23-25-24-22(27(23)4)17-26(2)3/h5-8,19,21H,9-17H2,1-4H3
• InChIKey: CMJGFTPNMAZTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[1-(4-methylphenyl)piperidin-4-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[1-(4-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1'-(4-methylphenyl)-1,4'-bipiperidin-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): -2.220944
• LogD (pH = 7.4): 0.30576608
• Log P: 2.1736016
• 摩尔折射率: 123.1532 cm^3
• 极化性: 45.988 Å^3
• 极化表面积: 40.43 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.41
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5