1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 705485
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H24N2O3/c1-20(25)10-12-22(14-16(20)13-15-7-4-3-5-8-15)19(24)18(23)17-9-6-11-21(17)2/h3-9,11,16,25H,10,12-14H2,1-2H3/t16-,20+/m0/s1
• InChIKey: AILRDIVSKPRGIA-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 14.6964445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0107908
• LogD (pH = 7.4): 2.0107908
• Log P: 2.0107908
• 摩尔折射率: 96.8792 cm^3
• 极化性: 37.117638 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 1.16
• LOG S: -2.67
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4