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

• ChemBase编号: 406244
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1C1CCN(C(=O)C(C)(C)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H35N5O/c1-20(2,3)19(26)25-13-9-16(10-14-25)18-22-21-17(23(18)4)15-24-11-7-5-6-8-12-24/h16H,5-15H2,1-4H3
• InChIKey: MENDCSSSEPKLJC-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}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-({5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1974215
• LogD (pH = 7.4): 1.7772574
• Log P: 2.0636196
• 摩尔折射率: 106.879 cm^3
• 极化性: 40.60478 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4