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

• ChemBase编号: 617864
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-13-3-5-16(19-11-13)18(23)7-9-21(10-8-18)17(22)6-4-15-14(2)20-12-24-15/h3,5,11-12,23H,4,6-10H2,1-2H3
• InChIKey: GWGUZUUBUXSKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-(5-methyl-2-pyridinyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.147552
• LogD (pH = 7.4): 1.2647377
• Log P: 1.2664753
• 摩尔折射率: 94.059 cm^3
• 极化性: 36.167557 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.46
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4