5-[2-(piperidin-1-yl)ethyl]-7-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 347460
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)OCO1)CCN1CCCCC1)CN1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=c1c(CN2CCc3c(C2)[nH]c2c3cccc2)cc2c(n1CCN1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C29H32N4O3/c34-29-21(17-32-11-8-23-22-6-2-3-7-24(22)30-25(23)18-32)14-20-15-27-28(36-19-35-27)16-26(20)33(29)13-12-31-9-4-1-5-10-31/h2-3,6-7,14-16,30H,1,4-5,8-13,17-19H2
• InChIKey: LZVDWZAIPZDMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(piperidin-1-yl)ethyl]-7-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-[2-(piperidin-1-yl)ethyl]-7-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-[2-(1-piperidinyl)ethyl]-7-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 16.44792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27002484
• LogD (pH = 7.4): 2.8794816
• Log P: 3.5601032
• 摩尔折射率: 141.0679 cm^3
• 极化性: 55.19449 Å^3
• 极化表面积: 61.04 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: 1
• Log P: 3.88
• LOG S: -3.98
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5