1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 388790
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H22N2O2S2/c1-12-14(23-11-18-12)4-5-16(20)19-8-6-13(7-9-19)17(21)15-3-2-10-22-15/h2-3,10-11,13,17,21H,4-9H2,1H3
• InChIKey: BHJFXPZLTJCVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: {1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0940232
• LogD (pH = 7.4): 2.0943522
• Log P: 2.0943565
• 摩尔折射率: 93.0352 cm^3
• 极化性: 35.818764 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: 1.82
• LOG S: -3.31
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5