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

• ChemBase编号: 703184
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)C)CCC1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C29H35N3O4/c1-20-12-16-30(17-13-20)27(33)22-8-6-15-31(19-22)24-10-5-9-23-26(24)29(35)32(28(23)34)18-14-21-7-3-4-11-25(21)36-2/h3-5,7,9-11,20,22H,6,8,12-19H2,1-2H3
• InChIKey: KOOPMHVZRFVJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(2-methoxyphenyl)ethyl]-4-{3-[(4-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): 3.8873794
• LogD (pH = 7.4): 3.8874183
• Log P: 3.887419
• 摩尔折射率: 141.005 cm^3
• 极化性: 52.916935 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.46
• LOG S: -6.06
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5