N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 369022
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: s1c(ccc1)CC(CNC(=O)CCc1ccncc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C16H20N2O2S/c19-12-14(10-15-2-1-9-21-15)11-18-16(20)4-3-13-5-7-17-8-6-13/h1-2,5-9,14,19H,3-4,10-12H2,(H,18,20)
• InChIKey: HFDRTTOHXWTUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.140137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4784933
• LogD (pH = 7.4): 1.5933181
• Log P: 1.595059
• 摩尔折射率: 83.8426 cm^3
• 极化性: 32.39705 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.01
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8