2-{[(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 744402
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(sc(cc1)CN1CC(OCc2ncccc2)CCC1)c1n[nH]cc1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N4OS/c1-2-9-20-15(4-1)14-24-16-5-3-11-23(12-16)13-17-6-7-19(25-17)18-8-10-21-22-18/h1-2,4,6-10,16H,3,5,11-14H2,(H,21,22)
• InChIKey: UMGVMANPOIHQLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34066433
• LogD (pH = 7.4): 2.1061077
• Log P: 3.1683514
• 摩尔折射率: 99.9145 cm^3
• 极化性: 39.82854 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -1.45
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6