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

• ChemBase编号: 477927
• 分子式: C29H33N5O3S
• 平均质量: 531.66902
• 单一同位素质量: 531.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1)Cc1nccs1
• Canonical SMILES: CN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C29H33N5O3S/c1-31(2)16-17-33(19-21-7-4-3-5-8-21)27(35)22-11-14-32(15-12-22)24-10-6-9-23-26(24)29(37)34(28(23)36)20-25-30-13-18-38-25/h3-10,13,18,22H,11-12,14-17,19-20H2,1-2H3
• InChIKey: UUJAWRCYODDTHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08365147
• LogD (pH = 7.4): 1.8393487
• Log P: 2.938213
• 摩尔折射率: 150.4173 cm^3
• 极化性: 56.347694 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.34
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 8