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

• ChemBase编号: 455992
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(CC)CCCC2)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C30H37N3O4/c1-3-23-11-4-5-17-32(23)28(34)22-10-8-16-31(20-22)26-14-7-13-25-27(26)30(36)33(29(25)35)18-15-21-9-6-12-24(19-21)37-2/h6-7,9,12-14,19,22-23H,3-5,8,10-11,15-18,20H2,1-2H3
• InChIKey: BTLBOYROEYSJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{3-[(2-ethyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-[2-(3-methoxyphenyl)ethyl]-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): 4.539456
• LogD (pH = 7.4): 4.539497
• Log P: 4.5394974
• 摩尔折射率: 145.3992 cm^3
• 极化性: 54.756344 Å^3
• 极化表面积: 70.16 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: 5.99
• LOG S: -6.53
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5