1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 390392
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C23H27N3O2/c1-17-24-11-14-25(17)12-4-7-23(28)26-13-10-21(22(27)16-26)20-9-8-18-5-2-3-6-19(18)15-20/h2-3,5-6,8-9,11,14-15,21-22,27H,4,7,10,12-13,16H2,1H3/t21-,22+/m0/s1
• InChIKey: MRVUZGNSFUILKF-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (3S*,4S*)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0963898
• LogD (pH = 7.4): 1.8642325
• Log P: 2.1092994
• 摩尔折射率: 110.0251 cm^3
• 极化性: 43.691578 Å^3
• 极化表面积: 58.36 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: 2.63
• LOG S: -4.2
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5