1-[2-(piperidin-1-yl)ethyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 329022
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)CCC1)CCN1CCCCC1)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=c1c(CN2CCN(CC2)c2ccccn2)cc2c(n1CCN1CCCCC1)cc1c(c2)CCC1
• InChI: InChI=1S/C29H37N5O/c35-29-26(22-32-13-16-33(17-14-32)28-9-2-3-10-30-28)20-25-19-23-7-6-8-24(23)21-27(25)34(29)18-15-31-11-4-1-5-12-31/h2-3,9-10,19-21H,1,4-8,11-18,22H2
• InChIKey: AOYXMCTYGSLCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)ethyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-[2-(piperidin-1-yl)ethyl]-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-[2-(1-piperidinyl)ethyl]-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45642176
• LogD (pH = 7.4): 3.1142442
• Log P: 4.2764554
• 摩尔折射率: 144.0012 cm^3
• 极化性: 54.33513 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.56
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6