1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperidin-3-ol

• ChemBase编号: 694239
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(O)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC1CCCN(C1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClN2O3/c23-17-5-3-14(4-6-17)22-16(11-25-7-1-2-18(26)12-25)8-15-9-20-21(28-13-27-20)10-19(15)24-22/h3-6,8-10,18,26H,1-2,7,11-13H2
• InChIKey: PWINAMMHOMDPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperidin-3-ol
• 别名: 1-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-piperidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.885857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0243896
• LogD (pH = 7.4): 2.7021718
• Log P: 4.108114
• 摩尔折射率: 107.3614 cm^3
• 极化性: 44.68746 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.34
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3