2-(1-methyl-1H-pyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine

• ChemBase编号: 650924
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)sc2c(c1)CCCC2
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N3OS/c1-20-11-9-14(19-20)15-7-4-5-10-21(15)18(22)17-12-13-6-2-3-8-16(13)23-17/h9,11-12,15H,2-8,10H2,1H3
• InChIKey: YDNCESPYPBKEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• IUPAC传统名: 2-(1-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• 别名: 2-(1-methyl-1H-pyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0649033
• LogD (pH = 7.4): 4.0649405
• Log P: 4.064941
• 摩尔折射率: 104.1211 cm^3
• 极化性: 34.952454 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2