N,N-dimethyl-4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 788463
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-5-14-11-15(17(23)19-16(14)10-13)12-21-6-8-22(9-7-21)18(24)20(2)3/h4-5,10-11H,6-9,12H2,1-3H3,(H,19,23)
• InChIKey: GHCUWIGHYVZHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.559469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.00740367
• LogD (pH = 7.4): 1.0583593
• Log P: 1.1219101
• 摩尔折射率: 96.9704 cm^3
• 极化性: 35.790665 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.33
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2