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

• ChemBase编号: 322464
• 分子式: C33H35ClN4O4
• 平均质量: 587.1084
• 单一同位素质量: 586.2346833
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(OCC)cccc3)CC2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H35ClN4O4/c1-2-42-29-12-4-3-10-27(29)36-17-19-37(20-18-36)31(39)24-13-15-35(16-14-24)28-11-6-9-26-30(28)33(41)38(32(26)40)22-23-7-5-8-25(34)21-23/h3-12,21,24H,2,13-20,22H2,1H3
• InChIKey: MXONCDSGNIWKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-4-{4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-4-{4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-chlorobenzyl)-4-(4-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-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): 5.0042167
• LogD (pH = 7.4): 5.0045533
• Log P: 5.0045576
• 摩尔折射率: 165.8154 cm^3
• 极化性: 61.842224 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: 5.02
• LOG S: -7.91
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5