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

• ChemBase编号: 410731
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(nc2c(cc1CNCCc1c[nH]c3c1cccc3)cc1c(c2)OCO1)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc3OCOc3cc2cc1CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O3/c32-16-18-4-3-9-31(15-18)27-21(10-20-11-25-26(34-17-33-25)12-24(20)30-27)13-28-8-7-19-14-29-23-6-2-1-5-22(19)23/h1-2,5-6,10-12,14,18,28-29,32H,3-4,7-9,13,15-17H2
• InChIKey: SRSBKYKMBDQYQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 132.6339 cm^3
• 极化性: 53.277138 Å^3
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.422804
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.75108534
• LogD (pH = 7.4): 1.883648
• Log P: 3.9470975

Provided by Chembridge

• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 4.45
• LOG S: -5.27