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

• ChemBase编号: 721572
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2c(=O)[nH]c3c(c2)cccc3)CC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H27N5O/c28-22-18(14-17-6-3-4-7-19(17)23-22)15-26-12-9-16(10-13-26)21-25-24-20-8-2-1-5-11-27(20)21/h3-4,6-7,14,16H,1-2,5,8-13,15H2,(H,23,28)
• InChIKey: FPJKMVTWFVAJOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66646916
• LogD (pH = 7.4): 1.0883925
• Log P: 2.1973946
• 摩尔折射率: 113.9804 cm^3
• 极化性: 41.768112 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3