6,8-dimethyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 736319
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H25N5O/c1-13-8-14(2)18-16(9-13)10-17(20(26)22-18)11-25-6-4-15(5-7-25)19-23-21-12-24(19)3/h8-10,12,15H,4-7,11H2,1-3H3,(H,22,26)
• InChIKey: SLMSMLUJPTVEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8950122
• LogD (pH = 7.4): 0.8557416
• Log P: 1.9850323
• 摩尔折射率: 107.5248 cm^3
• 极化性: 38.73782 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: 2.31
• LOG S: -3.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3