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

• ChemBase编号: 390180
• 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)cccc2N1CC(C(=O)N2CC(CCC2)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C27H30FN3O3/c1-18-6-4-13-30(15-18)25(32)20-8-5-12-29(17-20)23-11-3-10-22-24(23)27(34)31(26(22)33)16-19-7-2-9-21(28)14-19/h2-3,7,9-11,14,18,20H,4-6,8,12-13,15-17H2,1H3
• InChIKey: RGWNCGLFZNZZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.977045
• LogD (pH = 7.4): 3.9770842
• Log P: 3.9770846
• 摩尔折射率: 129.9262 cm^3
• 极化性: 48.232056 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: 5.35
• LOG S: -6.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4