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

• ChemBase编号: 772268
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(nc2c(cc1CNCCCn1cncc1)cc1c(c2)OCO1)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc3OCOc3cc2cc1CNCCCn1cncc1
• InChI: InChI=1S/C23H29N5O3/c29-14-17-3-1-7-28(13-17)23-19(12-24-4-2-6-27-8-5-25-15-27)9-18-10-21-22(31-16-30-21)11-20(18)26-23/h5,8-11,15,17,24,29H,1-4,6-7,12-14,16H2
• InChIKey: FKWNRJIYCXPYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[7-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[7-({[3-(imidazol-1-yl)propyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-yl]piperidin-3-yl}methanol
• 别名: {1-[7-({[3-(1H-imidazol-1-yl)propyl]amino}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: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8800391
• LogD (pH = 7.4): -0.10027908
• Log P: 1.8020879
• 摩尔折射率: 118.9857 cm^3
• 极化性: 46.691704 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.94
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8