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

• ChemBase编号: 480087
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)C
• InChI: InChI=1S/C19H34N6O/c1-22(2)15-18(26)25-12-8-16(9-13-25)19-21-20-17(23(19)3)14-24-10-6-4-5-7-11-24/h16H,4-15H2,1-3H3
• InChIKey: KLRIXDNRWPMYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(dimethylamino)ethanone
• 别名: (2-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7009995
• LogD (pH = 7.4): -0.48424366
• Log P: 0.1555816
• 摩尔折射率: 106.6056 cm^3
• 极化性: 40.29201 Å^3
• 极化表面积: 57.5 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: 1.44
• LOG S: -3.07
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5