3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-1-[2-(piperidin-1-yl)ethyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 415731
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)CCC1)CCN1CCCCC1)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1cc2cc3CCCc3cc2n(c1=O)CCN1CCCCC1
• InChI: InChI=1S/C27H35N3O2/c1-20(26-10-7-15-32-26)28(2)19-24-17-23-16-21-8-6-9-22(21)18-25(23)30(27(24)31)14-13-29-11-4-3-5-12-29/h7,10,15-18,20H,3-6,8-9,11-14,19H2,1-2H3
• InChIKey: NJUKUHXQMNEKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-1-[2-(piperidin-1-yl)ethyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-1-[2-(piperidin-1-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-1-[2-(1-piperidinyl)ethyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.666335
• LogD (pH = 7.4): 2.8665078
• Log P: 4.3627253
• 摩尔折射率: 130.7183 cm^3
• 极化性: 49.836407 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -3.64
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 7