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

• ChemBase编号: 660468
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)CCC1)CCN1CCCCC1)CN(Cc1occc1)C
• Canonical SMILES: CN(Cc1cc2cc3CCCc3cc2n(c1=O)CCN1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C26H33N3O2/c1-27(19-24-9-6-14-31-24)18-23-16-22-15-20-7-5-8-21(20)17-25(22)29(26(23)30)13-12-28-10-3-2-4-11-28/h6,9,14-17H,2-5,7-8,10-13,18-19H2,1H3
• InChIKey: KKRDAENCJLAMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)(methyl)amino]methyl}-1-[2-(piperidin-1-yl)ethyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[(furan-2-ylmethyl)(methyl)amino]methyl}-1-[2-(piperidin-1-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(2-furylmethyl)(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): -0.8260206
• LogD (pH = 7.4): 2.6517274
• Log P: 3.9461503
• 摩尔折射率: 126.2995 cm^3
• 极化性: 47.992706 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: 4.09
• LOG S: -3.27
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 7