1-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 608878
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N2O2S/c1-13-17(23-12-19-13)5-6-18(22)20-9-7-14(8-10-20)15-3-2-4-16(21)11-15/h2-4,11-12,14,21H,5-10H2,1H3
• InChIKey: RCUQVWMRQQASIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.585817
• LogD (pH = 7.4): 2.5824041
• Log P: 2.5861986
• 摩尔折射率: 92.0867 cm^3
• 极化性: 35.274094 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.11
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4