(4S)-4-(methoxymethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 427336
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C1([C@](CCN(C1)C/C=C/c1c(OC)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C19H29NO3/c1-18(2)14-20(13-11-19(18,21)15-22-3)12-7-9-16-8-5-6-10-17(16)23-4/h5-10,21H,11-15H2,1-4H3/b9-7+/t19-/m1/s1
• InChIKey: GVHVVVWDAQGXGD-QRBZPYHOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.5484085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.043824915
• LogD (pH = 7.4): 1.8103923
• Log P: 2.5334148
• 摩尔折射率: 94.7992 cm^3
• 极化性: 36.89147 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.79
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6