(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 387851
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H21N3O2S/c22-18(17-2-1-11-24-17)13-6-9-21(10-7-13)12-14-3-4-16(23-14)15-5-8-19-20-15/h1-5,8,11,13,18,22H,6-7,9-10,12H2,(H,19,20)
• InChIKey: AXQLHADFIWSYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.11185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.120862894
• LogD (pH = 7.4): 1.8940951
• Log P: 2.707932
• 摩尔折射率: 95.0357 cm^3
• 极化性: 37.5098 Å^3
• 极化表面积: 65.29 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.9
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5