1-(3-methylthiophene-2-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 343451
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H21N3OS/c1-13-6-12-21-15(13)16(20)18-9-3-14(4-10-18)5-11-19-8-2-7-17-19/h2,6-8,12,14H,3-5,9-11H2,1H3
• InChIKey: IFGMOMSOOHVQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylthiophene-2-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3-methylthiophene-2-carbonyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(3-methyl-2-thienyl)carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.762363
• LogD (pH = 7.4): 2.7624974
• Log P: 2.7624993
• 摩尔折射率: 96.7813 cm^3
• 极化性: 32.082344 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: 2.12
• LOG S: -3.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4