1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase编号: 730142
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CC[C@](C(C1)(C)C)(C)O)cccc2
• InChI: InChI=1S/C19H27N3O3/c1-18(2)13-21(11-9-19(18,3)25)17(24)8-10-22-15-7-5-4-6-14(15)20-16(22)12-23/h4-7,23,25H,8-13H2,1-3H3/t19-/m0/s1
• InChIKey: XOSBGFXRYIXHAT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• 别名: (4S*)-1-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.861526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66471684
• LogD (pH = 7.4): 0.71404386
• Log P: 0.7147137
• 摩尔折射率: 95.5295 cm^3
• 极化性: 38.455505 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 2.07
• LOG S: -3.49
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4