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

• ChemBase编号: 370765
• 分子式: C30H35N5O3S
• 平均质量: 545.6956
• 单一同位素质量: 545.24606101
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1)C(c1nccs1)C
• Canonical SMILES: CN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)Cc1ccccc1)C
• InChI: InChI=1S/C30H35N5O3S/c1-21(27-31-14-19-39-27)35-29(37)24-10-7-11-25(26(24)30(35)38)33-15-12-23(13-16-33)28(36)34(18-17-32(2)3)20-22-8-5-4-6-9-22/h4-11,14,19,21,23H,12-13,15-18,20H2,1-3H3
• InChIKey: ZSHQPMIJNMKSCI-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-(1,3-thiazol-2-yl)ethyl]-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-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}piperidine-4-carboxamide
• 别名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 0.6524429
• LogD (pH = 7.4): 2.4081132
• Log P: 3.5069773
• 摩尔折射率: 154.9112 cm^3
• 极化性: 58.18598 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: 3.96
• LOG S: -4.6
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 8