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

• ChemBase编号: 568035
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N2C(CC)CCCC2)CCC1)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C25H35N3O4/c1-3-19-10-4-5-14-27(19)23(29)18-9-7-13-26(17-18)21-12-6-11-20-22(21)25(31)28(24(20)30)15-8-16-32-2/h6,11-12,18-19H,3-5,7-10,13-17H2,1-2H3
• InChIKey: CHFYYIZSCJPHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(3-methoxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-{3-[(2-ethyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(3-methoxypropyl)-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): 2.6969771
• LogD (pH = 7.4): 2.697018
• Log P: 2.6970184
• 摩尔折射率: 125.4773 cm^3
• 极化性: 47.03948 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.79
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5