ethyl 1-(1-{[2-oxo-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 652035
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)CCC1)CC=C)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: C=CCn1c(=O)c(CN2CCC(CC2)N2CCCC(C2)C(=O)OCC)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C29H39N3O3/c1-3-12-32-27-18-22-8-5-7-21(22)16-24(27)17-25(28(32)33)19-30-14-10-26(11-15-30)31-13-6-9-23(20-31)29(34)35-4-2/h3,16-18,23,26H,1,4-15,19-20H2,2H3
• InChIKey: GXCKELMHJUUONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{[2-oxo-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{[2-oxo-1-(prop-2-en-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 1'-[(1-allyl-2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl)methyl]-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.022093
• LogD (pH = 7.4): 1.3837806
• Log P: 3.7821958
• 摩尔折射率: 141.4943 cm^3
• 极化性: 54.2185 Å^3
• 极化表面积: 53.09 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.65
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6