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

• ChemBase编号: 597941
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(sc(cc1)CN1CCC(C(c2ncccc2)O)CC1)c1n[nH]cc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N4OS/c24-19(17-3-1-2-9-20-17)14-7-11-23(12-8-14)13-15-4-5-18(25-15)16-6-10-21-22-16/h1-6,9-10,14,19,24H,7-8,11-13H2,(H,21,22)
• InChIKey: KOVYVNFNAIRKAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1849238
• LogD (pH = 7.4): 1.5915345
• Log P: 2.7403789
• 摩尔折射率: 99.9474 cm^3
• 极化性: 39.754555 Å^3
• 极化表面积: 65.04 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: 1.59
• LOG S: -0.83
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5