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

• ChemBase编号: 431696
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(nc2c(cc1CNC1CCCC1)cc1c(c2)OCO1)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc3OCOc3cc2cc1CNC1CCCC1
• InChI: InChI=1S/C22H29N3O3/c26-13-15-4-3-7-25(12-15)22-17(11-23-18-5-1-2-6-18)8-16-9-20-21(28-14-27-20)10-19(16)24-22/h8-10,15,18,23,26H,1-7,11-14H2
• InChIKey: PGATZWGRUPLZEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.00530341
• LogD (pH = 7.4): 1.1293986
• Log P: 3.189903
• 摩尔折射率: 108.593 cm^3
• 极化性: 43.320515 Å^3
• 极化表面积: 66.85 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: 5
• 质子供体: 2
• Log P: 3.84
• LOG S: -3.73
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 5