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

• ChemBase编号: 726929
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CC2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)CC1CC1
• InChI: InChI=1S/C20H33N5O/c1-23-18(15-24-10-4-2-3-5-11-24)21-22-20(23)17-8-12-25(13-9-17)19(26)14-16-6-7-16/h16-17H,2-15H2,1H3
• InChIKey: TVWQVEGKVSZBAH-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-cyclopropylethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-cyclopropylethanone
• 别名: 1-({5-[1-(cyclopropylacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• LogD (pH = 5.5): -0.63371664
• LogD (pH = 7.4): 0.9461188
• Log P: 1.2324808
• 摩尔折射率: 105.1509 cm^3
• 极化性: 39.87799 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0