1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 602016
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(21)8-9-18(11-14(16)19)15(20)10-12-4-6-13(7-5-12)17(2)3/h4-7,14,19,21H,8-11H2,1-3H3/t14-,16-/m0/s1
• InChIKey: KTWVIHQFGFUALJ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
• 别名: (3S*,4S*)-1-{[4-(dimethylamino)phenyl]acetyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1734788
• LogD (pH = 7.4): 0.26646435
• Log P: 0.26778907
• 摩尔折射率: 82.8694 cm^3
• 极化性: 31.606298 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.07
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3