2-(dimethyl-1,3-thiazol-5-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 509918
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(CC(=O)N2CC(CN3CCCC3)(O)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H27N3O2S/c1-13-15(23-14(2)18-13)10-16(21)20-9-5-6-17(22,12-20)11-19-7-3-4-8-19/h22H,3-12H2,1-2H3
• InChIKey: MTSGFJBZWBLHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0222025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9157176
• LogD (pH = 7.4): -1.5035073
• Log P: 0.42074394
• 摩尔折射率: 91.9591 cm^3
• 极化性: 35.638996 Å^3
• 极化表面积: 56.67 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: 1.3
• LOG S: -2.77
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4