1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 714070
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H23N3OS/c1-3-16-15(12-19-20-16)18(22)21-10-8-14(9-11-21)23-17-7-5-4-6-13(17)2/h4-7,12,14H,3,8-11H2,1-2H3,(H,19,20)
• InChIKey: XQCNHVOLPQOBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• Acid pKa: 11.533078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1511352
• LogD (pH = 7.4): 3.1512597
• Log P: 3.1512933
• 摩尔折射率: 97.2551 cm^3
• 极化性: 36.458817 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4