1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 443068
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2c([nH]c3c2cccc3)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H30N6O/c1-15-18(17-7-5-6-8-19(17)23-15)13-21(29)28-11-9-16(10-12-28)22-25-24-20(27(22)4)14-26(2)3/h5-8,16,23H,9-14H2,1-4H3
• InChIKey: OBDSOUAGOHWSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0629186
• LogD (pH = 7.4): 1.0504721
• Log P: 1.1018114
• 摩尔折射率: 117.3917 cm^3
• 极化性: 45.004597 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 1.73
• LOG S: -3.55
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5