1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 480590
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H23N3OS/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/h1-5,9-10,15,18H,6-8,11-14H2
• InChIKey: JGPOSYSPJISXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 18.44335
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7251887
• LogD (pH = 7.4): 2.7253232
• Log P: 2.7253249
• 摩尔折射率: 109.64 cm^3
• 极化性: 37.860065 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: 2.79
• LOG S: -4.07
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4