3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 520530
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H25N5O2/c1-23-12-20-22-17(23)10-13-6-8-24(9-7-13)19(26)15-11-14-4-2-3-5-16(14)21-18(15)25/h11-13H,2-10H2,1H3,(H,21,25)
• InChIKey: BQOUUMFGTJHDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08150715
• LogD (pH = 7.4): -0.08068057
• Log P: -0.08056358
• 摩尔折射率: 102.0388 cm^3
• 极化性: 37.18679 Å^3
• 极化表面积: 80.12 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: -0.52
• LOG S: -2.66
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3