1-(7-chloro-4-methylquinolin-2-yl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 717423
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(nc2c(c(c1)C)ccc(c2)Cl)N1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)c1cc(C)c2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C20H26ClN3O2/c1-13-10-19(23-18-11-16(21)4-5-17(13)18)24-8-6-15(7-9-24)20(25)22-14(2)12-26-3/h4-5,10-11,14-15H,6-9,12H2,1-3H3,(H,22,25)
• InChIKey: PAMVVMXAZYJOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-4-methylquinolin-2-yl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(7-chloro-4-methylquinolin-2-yl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• 别名: 1-(7-chloro-4-methylquinolin-2-yl)-N-(2-methoxy-1-methylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.236458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3828542
• LogD (pH = 7.4): 3.801025
• Log P: 3.8103116
• 摩尔折射率: 105.1305 cm^3
• 极化性: 41.287518 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.86
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5