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

• ChemBase编号: 323034
• 分子式: C26H36ClN3O3
• 平均质量: 474.03534
• 单一同位素质量: 473.24451971
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CCOC)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: COCCN(C(=O)CC1CCCC1)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C26H36ClN3O3/c1-33-12-11-29(25(32)13-19-5-2-3-6-19)17-22-14-21-8-9-23(27)15-24(21)28-26(22)30-10-4-7-20(16-30)18-31/h8-9,14-15,19-20,31H,2-7,10-13,16-18H2,1H3
• InChIKey: NODWWWCYWADTJZ-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)-2-cyclopentyl-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-cyclopentyl-N-(2-methoxyethyl)acetamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-2-cyclopentyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.183846
• LogD (pH = 7.4): 4.2358084
• Log P: 4.236514
• 摩尔折射率: 133.0034 cm^3
• 极化性: 52.303864 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.93
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8