1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 738070
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)CCc1cscc1
• InChI: InChI=1S/C15H20N4O2S/c20-10-13-9-19(17-16-13)14-3-6-18(7-4-14)15(21)2-1-12-5-8-22-11-12/h5,8-9,11,14,20H,1-4,6-7,10H2
• InChIKey: KQPKNMDDAXEWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: (1-{1-[3-(3-thienyl)propanoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6474019
• LogD (pH = 7.4): 0.6474029
• Log P: 0.64740306
• 摩尔折射率: 95.7631 cm^3
• 极化性: 32.23069 Å^3
• 极化表面积: 71.25 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: 1
• Log P: -1.17
• LOG S: -1.85
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5