(3S,4S)-1-({3-methoxy-4-[(3-methylphenyl)methoxy]phenyl}methyl)piperidine-3,4-diol

• ChemBase编号: 816554
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1(C[C@@H]([C@H](CC1)O)O)Cc1cc(c(OCc2cc(ccc2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1cccc(c1)C)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C21H27NO4/c1-15-4-3-5-17(10-15)14-26-20-7-6-16(11-21(20)25-2)12-22-9-8-18(23)19(24)13-22/h3-7,10-11,18-19,23-24H,8-9,12-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: LDTXHBISNHBTNC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({3-methoxy-4-[(3-methylphenyl)methoxy]phenyl}methyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-({3-methoxy-4-[(3-methylphenyl)methoxy]phenyl}methyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{3-methoxy-4-[(3-methylbenzyl)oxy]benzyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.65914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48649824
• LogD (pH = 7.4): 2.1183648
• Log P: 2.4649594
• 摩尔折射率: 102.0023 cm^3
• 极化性: 39.80002 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.7
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6