1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 497324
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C1(c2ncc(cc2)C)(CCN(Cc2scc(C#CCO)c2)CC1)O
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H22N2O2S/c1-15-4-5-18(20-12-15)19(23)6-8-21(9-7-19)13-17-11-16(14-24-17)3-2-10-22/h4-5,11-12,14,22-23H,6-10,13H2,1H3
• InChIKey: NNCVAZMLZHUFAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42395043
• LogD (pH = 7.4): 1.358101
• Log P: 2.1819189
• 摩尔折射率: 94.6772 cm^3
• 极化性: 36.93479 Å^3
• 极化表面积: 56.59 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: 0.79
• LOG S: -1.36
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5