1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase编号: 431382
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(oc(cc1)CN1CCC(c2n[nH]cc2C)CC1)SC1CCCCC1
• Canonical SMILES: Cc1c[nH]nc1C1CCN(CC1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C20H29N3OS/c1-15-13-21-22-20(15)16-9-11-23(12-10-16)14-17-7-8-19(24-17)25-18-5-3-2-4-6-18/h7-8,13,16,18H,2-6,9-12,14H2,1H3,(H,21,22)
• InChIKey: WGPKTJHGYKAQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• 别名: 1-{[5-(cyclohexylthio)-2-furyl]methyl}-4-(4-methyl-1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.384714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0728679
• LogD (pH = 7.4): 3.8326206
• Log P: 4.5027895
• 摩尔折射率: 105.2327 cm^3
• 极化性: 40.50849 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.57
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5