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

• ChemBase编号: 597770
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C18H32N6O/c1-19-13-17(25)24-11-7-15(8-12-24)18-21-20-16(22(18)2)14-23-9-5-3-4-6-10-23/h15,19H,3-14H2,1-2H3
• InChIKey: FHCODTOMBSHWLZ-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-(methylamino)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-(methylamino)ethanone
• 别名: (2-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0695705
• LogD (pH = 7.4): -1.938274
• Log P: -0.22746634
• 摩尔折射率: 101.3109 cm^3
• 极化性: 38.45217 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.95
• LOG S: -2.55
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5