N-benzyl-N-[2-(dimethylamino)ethyl]-1-{2-[2-(2-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide

• ChemBase编号: 439740
• 分子式: C33H37FN4O3
• 平均质量: 556.6702832
• 单一同位素质量: 556.28496928
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1)CCc1c(F)cccc1
• Canonical SMILES: CN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1F)Cc1ccccc1)C
• InChI: InChI=1S/C33H37FN4O3/c1-35(2)21-22-37(23-24-9-4-3-5-10-24)31(39)26-15-18-36(19-16-26)29-14-8-12-27-30(29)33(41)38(32(27)40)20-17-25-11-6-7-13-28(25)34/h3-14,26H,15-23H2,1-2H3
• InChIKey: MCWKOSIKMWJVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-{2-[2-(2-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-{2-[2-(2-fluorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carboxamide
• 别名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-{2-[2-(2-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7832415
• LogD (pH = 7.4): 3.538755
• Log P: 4.637617
• 摩尔折射率: 160.8533 cm^3
• 极化性: 60.05333 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.78
• LOG S: -5.87
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 9