(3R,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 860386
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C16H23NO4/c1-11-8-17(5-4-16(11,2)18)9-12-6-14-15(21-10-20-14)7-13(12)19-3/h6-7,11,18H,4-5,8-10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: QOYVDRGCNDMNNR-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86075616
• LogD (pH = 7.4): 0.87936383
• Log P: 1.4581646
• 摩尔折射率: 79.6097 cm^3
• 极化性: 31.463743 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.8
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3