5-methyl-5-phenyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}piperidin-2-one

• ChemBase编号: 824565
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n2c(nn1)CCCCC2)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nnc2n1CCCCC2)(C)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-20(16-8-4-2-5-9-16)12-11-19(25)23(15-20)14-18-22-21-17-10-6-3-7-13-24(17)18/h2,4-5,8-9H,3,6-7,10-15H2,1H3
• InChIKey: OGJMSTORWNGCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.146631
• LogD (pH = 7.4): 2.1470072
• Log P: 2.147012
• 摩尔折射率: 99.2656 cm^3
• 极化性: 37.5437 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3