(4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 423659
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: C1([C@](CCN(C1)Cc1c(c(OC)ccc1)OC)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C18H29NO4/c1-17(2)12-19(10-9-18(17,20)13-21-3)11-14-7-6-8-15(22-4)16(14)23-5/h6-8,20H,9-13H2,1-5H3/t18-/m1/s1
• InChIKey: UXFBOKKMHIPRNH-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(2,3-dimethoxybenzyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6662926
• LogD (pH = 7.4): 1.093441
• Log P: 1.765828
• 摩尔折射率: 90.9438 cm^3
• 极化性: 35.886604 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 1.67
• LOG S: -1.98
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6