4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 591114
• 分子式: C29H33ClN4O4
• 平均质量: 537.04972
• 单一同位素质量: 536.21903324
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(Cl)cccc3)CC2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1Cl)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C29H33ClN4O4/c30-23-7-1-2-8-24(23)32-14-16-33(17-15-32)27(35)20-10-12-31(13-11-20)25-9-3-6-22-26(25)29(37)34(28(22)36)19-21-5-4-18-38-21/h1-3,6-9,20-21H,4-5,10-19H2
• InChIKey: LAKBSZGOMDDVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.499411
• LogD (pH = 7.4): 3.499535
• Log P: 3.4995365
• 摩尔折射率: 148.2457 cm^3
• 极化性: 55.256817 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -6.58
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5