N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 314489
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: c1(c(CN(C(=O)CC)CCOC)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: COCCN(C(=O)CC)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C22H30ClN3O3/c1-3-21(28)25(9-10-29-2)14-18-11-17-6-7-19(23)12-20(17)24-22(18)26-8-4-5-16(13-26)15-27/h6-7,11-12,16,27H,3-5,8-10,13-15H2,1-2H3
• InChIKey: WESVIWCFRDQXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)propanamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 3.36
• LOG S: -4.41
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 116.454 cm^3
• 极化性: 45.667744 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.026847
• LogD (pH = 7.4): 3.0788095
• Log P: 3.079515