1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 856131
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCCN2CCCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCCN1CCCC1
• InChI: InChI=1S/C21H32N2O2/c1-21(25)11-15-23(17-19(21)16-18-8-3-2-4-9-18)20(24)10-7-14-22-12-5-6-13-22/h2-4,8-9,19,25H,5-7,10-17H2,1H3/t19-,21+/m0/s1
• InChIKey: FRTUZOHCFHMILI-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(4-pyrrolidin-1-ylbutanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.696485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4901141
• LogD (pH = 7.4): -0.20914455
• Log P: 1.8963661
• 摩尔折射率: 102.1586 cm^3
• 极化性: 39.853428 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6