methyl 2-(7-chloro-3-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase编号: 519823
• 分子式: C31H31ClN2O4
• 平均质量: 531.04184
• 单一同位素质量: 530.19723516
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN2CCC(CC2)C(c2ccccc2)(c2ccccc2)O)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C31H31ClN2O4/c1-38-29(35)21-34-28-19-27(32)13-12-22(28)18-23(30(34)36)20-33-16-14-26(15-17-33)31(37,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,18-19,26,37H,14-17,20-21H2,1H3
• InChIKey: CYCXYCAPPWEEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-chloro-3-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(7-chloro-3-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxoquinolin-1-yl)acetate
• 别名: methyl [7-chloro-3-({4-[hydroxy(diphenyl)methyl]-1-piperidinyl}methyl)-2-oxo-1(2H)-quinolinyl]acetate

理论计算性质

JChem

• Acid pKa: 13.219068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7460375
• LogD (pH = 7.4): 3.5041232
• Log P: 4.585079
• 摩尔折射率: 149.4405 cm^3
• 极化性: 57.78714 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.57
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 7