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

• ChemBase编号: 522101
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(C)CCCC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C27H30FN3O3/c1-18-6-2-3-13-30(18)25(32)20-11-14-29(15-12-20)23-10-5-9-22-24(23)27(34)31(26(22)33)17-19-7-4-8-21(28)16-19/h4-5,7-10,16,18,20H,2-3,6,11-15,17H2,1H3
• InChIKey: IXXGSPIBGDFIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-{4-[(2-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8726573
• LogD (pH = 7.4): 3.8727777
• Log P: 3.8727794
• 摩尔折射率: 130.0274 cm^3
• 极化性: 48.232086 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -6.37
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4