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

• ChemBase编号: 681012
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(sc(cc1)CN1CCC(CC1)(O)CO)c1n[nH]cc1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C14H19N3O2S/c18-10-14(19)4-7-17(8-5-14)9-11-1-2-13(20-11)12-3-6-15-16-12/h1-3,6,18-19H,4-5,7-10H2,(H,15,16)
• InChIKey: QKWYEUNZBWRBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.704923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9639095
• LogD (pH = 7.4): -0.19032325
• Log P: 0.713216
• 摩尔折射率: 79.6325 cm^3
• 极化性: 31.679333 Å^3
• 极化表面积: 72.38 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: 4
• 质子供体: 3
• Log P: 0.14
• LOG S: -0.45
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4