[(4-ethyl-5-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 493460
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1(c(nnc1C1CCN(Cc2n(c3c(c2)cccc3)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc2c(n1C)cccc2)CN(C)C
• InChI: InChI=1S/C22H32N6/c1-5-28-21(16-25(2)3)23-24-22(28)17-10-12-27(13-11-17)15-19-14-18-8-6-7-9-20(18)26(19)4/h6-9,14,17H,5,10-13,15-16H2,1-4H3
• InChIKey: DTJUIDWRAUWIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(1-methylindol-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9393824
• LogD (pH = 7.4): 0.8183746
• Log P: 2.0659742
• 摩尔折射率: 117.3843 cm^3
• 极化性: 45.27687 Å^3
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.11
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6