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

• ChemBase编号: 451473
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-17(25-19(20-13)24-2)18(23)21-10-8-15(9-11-21)16(22)12-14-6-4-3-5-7-14/h3-7,15-16,22H,8-12H2,1-2H3
• InChIKey: WHSUESLXCIFMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(2-methoxy-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.571981
• LogD (pH = 7.4): 2.571981
• Log P: 2.5719812
• 摩尔折射率: 98.0304 cm^3
• 极化性: 37.568943 Å^3
• 极化表面积: 62.66 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: 1.61
• LOG S: -3.2
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5