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

• ChemBase编号: 481504
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(sc(cc1)CN1CCC(CC1)OCc1cnccc1)c1n[nH]cc1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N4OS/c1-2-15(12-20-8-1)14-24-16-6-10-23(11-7-16)13-17-3-4-19(25-17)18-5-9-21-22-18/h1-5,8-9,12,16H,6-7,10-11,13-14H2,(H,21,22)
• InChIKey: IUDTZOMKBUDYCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4611675
• LogD (pH = 7.4): 1.2923995
• Log P: 2.6294765
• 摩尔折射率: 100.6575 cm^3
• 极化性: 39.8274 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: 2.32
• LOG S: -1.46
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6