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

• ChemBase编号: 317243
• 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)CC(C)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)14-19(26)25-12-8-17(9-13-25)20-22-21-18(23(20)3)15-24-10-6-4-5-7-11-24/h16-17H,4-15H2,1-3H3
• InChIKey: CZJYHYUDBFMRLW-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}-3-methylbutan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methylbutan-1-one
• 别名: 1-({4-methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-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): -0.16999072
• LogD (pH = 7.4): 1.4098446
• Log P: 1.6962067
• 摩尔折射率: 106.9531 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5