1-{4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 359391
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)C)C(=O)C
• InChI: InChI=1S/C22H28N2O3/c1-14-19(15(2)23-20(14)16(3)25)21(26)24-11-10-22(4,27)18(13-24)12-17-8-6-5-7-9-17/h5-9,18,23,27H,10-13H2,1-4H3/t18-,22+/m0/s1
• InChIKey: LZYLJADHJRQODQ-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.467931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.198086
• LogD (pH = 7.4): 2.198083
• Log P: 2.1980863
• 摩尔折射率: 107.6347 cm^3
• 极化性: 40.51584 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4