1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 558497
• 分子式: C32H39ClN4O3
• 平均质量: 563.13006
• 单一同位素质量: 562.27106881
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CN1CCC(N2CCN(CC2)CC)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1cc2cc3CCCc3cc2n(c1=O)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C32H39ClN4O3/c1-2-34-10-12-36(13-11-34)27-6-8-35(9-7-27)19-26-15-24-14-22-4-3-5-23(22)16-29(24)37(32(26)38)20-25-17-30-31(18-28(25)33)40-21-39-30/h14-18,27H,2-13,19-21H2,1H3
• InChIKey: LQJYJHZVRPOWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-{[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1979458
• LogD (pH = 7.4): 2.080618
• Log P: 4.4749045
• 摩尔折射率: 160.569 cm^3
• 极化性: 61.771317 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.59
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5