(4S)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 561799
• 分子式: C19H30ClNO4
• 平均质量: 371.8988
• 单一同位素质量: 371.18633613
• SMILES: C1([C@](CCN(C1)Cc1c(cc(c(c1)OCC)OC)Cl)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cc(OCC)c(cc1Cl)OC
• InChI: InChI=1S/C19H30ClNO4/c1-6-25-17-9-14(15(20)10-16(17)24-5)11-21-8-7-19(22,13-23-4)18(2,3)12-21/h9-10,22H,6-8,11-13H2,1-5H3/t19-/m1/s1
• InChIKey: BJFQMFGWYUYZNB-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(2-chloro-5-ethoxy-4-methoxybenzyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8942401
• LogD (pH = 7.4): 2.4568615
• Log P: 2.7266805
• 摩尔折射率: 100.4972 cm^3
• 极化性: 39.608753 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.57
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7