4-[2-(1H-pyrazol-1-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine

• ChemBase编号: 648969
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N3OS/c23-19(18-14-16-4-1-2-5-17(16)24-18)21-11-6-15(7-12-21)8-13-22-10-3-9-20-22/h3,9-10,14-15H,1-2,4-8,11-13H2
• InChIKey: ZCLTWMUEAXWLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[2-(pyrazol-1-yl)ethyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-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): 3.833635
• LogD (pH = 7.4): 3.8337698
• Log P: 3.8337715
• 摩尔折射率: 109.1604 cm^3
• 极化性: 36.79364 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.35
• LOG S: -4.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4