1-{2-[(2-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-cyclohexyl-N-methylpiperidine-4-carboxamide

• ChemBase编号: 344712
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCCCC2)C)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C28H32ClN3O3/c1-30(21-9-3-2-4-10-21)26(33)19-14-16-31(17-15-19)24-13-7-11-22-25(24)28(35)32(27(22)34)18-20-8-5-6-12-23(20)29/h5-8,11-13,19,21H,2-4,9-10,14-18H2,1H3
• InChIKey: UAXUJJGTOZCTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-cyclohexyl-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-cyclohexyl-N-methylpiperidine-4-carboxamide
• 别名: 1-[2-(2-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-cyclohexyl-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.866329
• LogD (pH = 7.4): 4.86645
• Log P: 4.8664513
• 摩尔折射率: 139.0692 cm^3
• 极化性: 52.27214 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.57
• LOG S: -6.18
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5