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

• ChemBase编号: 360427
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCc2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H28N4O2/c26-18-8-5-16(6-9-18)7-10-20(27)24-14-11-17(12-15-24)21-23-22-19-4-2-1-3-13-25(19)21/h5-6,8-9,17,26H,1-4,7,10-15H2
• InChIKey: PCYNBYCCWCRSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 4-{3-oxo-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1685874
• LogD (pH = 7.4): 2.165752
• Log P: 2.1691332
• 摩尔折射率: 106.4057 cm^3
• 极化性: 39.995995 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.13
• LOG S: -3.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4