2-(3-phenylpiperidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 547920
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C21H29N5O/c27-21(22-14-20-24-23-19-11-5-2-6-13-26(19)20)16-25-12-7-10-18(15-25)17-8-3-1-4-9-17/h1,3-4,8-9,18H,2,5-7,10-16H2,(H,22,27)
• InChIKey: JWYRULOIUNBBNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.54

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.308794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42250824
• LogD (pH = 7.4): 1.2339054
• Log P: 1.6156281
• 摩尔折射率: 108.0455 cm^3
• 极化性: 40.836037 Å^3
• 极化表面积: 63.05 Å^2