1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 727669
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H23N3OS/c22-18(17-12-16(19-20-17)13-6-7-13)21-10-2-1-4-14(21)8-9-15-5-3-11-23-15/h3,5,11-14H,1-2,4,6-10H2,(H,19,20)
• InChIKey: GCLJKWHLFIEUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.6836605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6871903
• LogD (pH = 7.4): 3.6851072
• Log P: 3.6873074
• 摩尔折射率: 93.3101 cm^3
• 极化性: 35.10674 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5