2-[methyl(phenyl)amino]-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 542097
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CN(c2ccccc2)C)CC1
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H29N5O/c1-24(18-8-4-2-5-9-18)16-20(27)25-14-11-17(12-15-25)21-23-22-19-10-6-3-7-13-26(19)21/h2,4-5,8-9,17H,3,6-7,10-16H2,1H3
• InChIKey: NBMIULOJUJIMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethanone
• 别名: N-methyl-N-{2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]ethyl}aniline

理论计算性质

JChem

• Acid pKa: 18.591583
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9759054
• LogD (pH = 7.4): 1.9764025
• Log P: 1.9764088
• 摩尔折射率: 109.0294 cm^3
• 极化性: 40.52943 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4