1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 413436
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C20H26N2O2S/c1-3-17-19(25-14(2)21-17)20(24)22-11-9-16(10-12-22)18(23)13-15-7-5-4-6-8-15/h4-8,16,18,23H,3,9-13H2,1-2H3
• InChIKey: SOXCCGBHTLJSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.868926
• LogD (pH = 7.4): 2.8690019
• Log P: 2.8690028
• 摩尔折射率: 101.1615 cm^3
• 极化性: 38.61558 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5