1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 524221
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C16H25N3O2S/c1-13-17-14(10-22-13)9-15(20)19-8-4-5-16(21,12-19)11-18-6-2-3-7-18/h10,21H,2-9,11-12H2,1H3
• InChIKey: FBBMGDWVQXAYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.793154
• LogD (pH = 7.4): -1.38146
• Log P: 0.5427847
• 摩尔折射率: 87.2115 cm^3
• 极化性: 33.88433 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: 0.84
• LOG S: -2.28
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4