2-[(3-chlorophenyl)methyl]-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 607487
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H29ClN4O3/c1-28-12-14-30(15-13-28)24(32)19-8-10-29(11-9-19)22-7-3-6-21-23(22)26(34)31(25(21)33)17-18-4-2-5-20(27)16-18/h2-7,16,19H,8-15,17H2,1H3
• InChIKey: AFZJMSSBGJXHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-chlorobenzyl)-4-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.468897
• LogD (pH = 7.4): 2.7867904
• Log P: 2.9143004
• 摩尔折射率: 134.1051 cm^3
• 极化性: 50.122665 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.84
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4