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

• ChemBase编号: 620788
• 分子式: C31H37ClN4O4
• 平均质量: 565.10288
• 单一同位素质量: 564.25033336
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3cc(Cl)ccc3)CC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C31H37ClN4O4/c1-31(2)19-24(11-17-40-31)36-29(38)25-9-4-10-26(27(25)30(36)39)35-12-5-6-21(20-35)28(37)34-15-13-33(14-16-34)23-8-3-7-22(32)18-23/h3-4,7-10,18,21,24H,5-6,11-17,19-20H2,1-2H3
• InChIKey: ZXUNQKAQZMFDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2,2-dimethyloxan-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2,2-dimethyloxan-4-yl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-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): 3.8951042
• LogD (pH = 7.4): 3.8951917
• Log P: 3.8951929
• 摩尔折射率: 157.3695 cm^3
• 极化性: 58.923893 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -8.01
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4