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

• ChemBase编号: 570510
• 分子式: C30H38N4O4
• 平均质量: 518.64712
• 单一同位素质量: 518.28930572
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)CCC1)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H38N4O4/c1-21-8-4-11-25(22(21)2)31-15-17-32(18-16-31)28(35)23-9-6-13-33(20-23)26-12-5-10-24-27(26)30(37)34(29(24)36)14-7-19-38-3/h4-5,8,10-12,23H,6-7,9,13-20H2,1-3H3
• InChIKey: XBNOYSUTRAQHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-methoxypropyl)-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): 3.6642463
• LogD (pH = 7.4): 3.6725307
• Log P: 3.6726375
• 摩尔折射率: 151.0235 cm^3
• 极化性: 55.767796 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -6.48
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6