1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 684061
• 分子式: C27H31N5O3S
• 平均质量: 505.63174
• 单一同位素质量: 505.21476088
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2sccc2)C)C)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C27H31N5O3S/c1-17-20(15-29(3)28-17)16-32-26(34)21-7-5-8-22(24(21)27(32)35)31-12-10-19(11-13-31)25(33)30(4)18(2)23-9-6-14-36-23/h5-9,14-15,18-19H,10-13,16H2,1-4H3
• InChIKey: APTWAYFEKVKUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[1-(2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0754743
• LogD (pH = 7.4): 3.0762856
• Log P: 3.076296
• 摩尔折射率: 152.6664 cm^3
• 极化性: 52.367958 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -6.16
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6