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

• ChemBase编号: 423160
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(CCC2)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C28H33N3O4/c1-19-5-4-14-30(17-19)26(32)21-12-15-29(16-13-21)24-7-3-6-23-25(24)28(34)31(27(23)33)18-20-8-10-22(35-2)11-9-20/h3,6-11,19,21H,4-5,12-18H2,1-2H3
• InChIKey: RCKMONFZZMWTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-{4-[(3-methyl-1-piperidinyl)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): 3.5206819
• LogD (pH = 7.4): 3.5208025
• Log P: 3.520804
• 摩尔折射率: 136.327 cm^3
• 极化性: 51.075558 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.2
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4