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

• ChemBase编号: 638626
• 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)N2CC(CCC2)C)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C29H35N3O4/c1-20-7-5-15-31(18-20)27(33)22-9-6-14-30(19-22)25-12-4-11-24-26(25)29(35)32(28(24)34)16-13-21-8-3-10-23(17-21)36-2/h3-4,8,10-12,17,20,22H,5-7,9,13-16,18-19H2,1-2H3
• InChIKey: ZSBKVMKMDDIVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-{3-[(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): 3.9653325
• LogD (pH = 7.4): 3.965372
• Log P: 3.9653726
• 摩尔折射率: 140.928 cm^3
• 极化性: 52.916805 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: -6.15
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5