1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 554924
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: s1c(ccc1CN1CCC(CCn2nccc2)CC1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H27N3OS/c1-3-18(23-14-1)19-5-4-17(24-19)15-21-11-6-16(7-12-21)8-13-22-10-2-9-20-22/h2,4-5,9-10,16,18H,1,3,6-8,11-15H2
• InChIKey: DGBPKTLXPJHIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31979662
• LogD (pH = 7.4): 2.0160098
• Log P: 3.366263
• 摩尔折射率: 109.9734 cm^3
• 极化性: 38.15717 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.67
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6