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

• ChemBase编号: 635519
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2cscc2)C)CC1)CCn1nccc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1
• InChI: InChI=1S/C25H27N5O3S/c1-27(16-18-8-15-34-17-18)23(31)19-6-11-28(12-7-19)21-5-2-4-20-22(21)25(33)30(24(20)32)14-13-29-10-3-9-26-29/h2-5,8-10,15,17,19H,6-7,11-14,16H2,1H3
• InChIKey: RUMJZPUOTDJIQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4729042
• LogD (pH = 7.4): 2.473156
• Log P: 2.473159
• 摩尔折射率: 143.3484 cm^3
• 极化性: 48.855694 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.26
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7