(4S)-4-(methoxymethyl)-1-[3-(2-methoxyphenoxy)propyl]-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 621915
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: C1([C@](CCN(C1)CCCOc1c(OC)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)CCCOc1ccccc1OC
• InChI: InChI=1S/C19H31NO4/c1-18(2)14-20(12-10-19(18,21)15-22-3)11-7-13-24-17-9-6-5-8-16(17)23-4/h5-6,8-9,21H,7,10-15H2,1-4H3/t19-/m1/s1
• InChIKey: UPGUDIXSNMVBPE-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-[3-(2-methoxyphenoxy)propyl]-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-[3-(2-methoxyphenoxy)propyl]-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-1-[3-(2-methoxyphenoxy)propyl]-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.548452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1541451
• LogD (pH = 7.4): 0.5367966
• Log P: 1.9030355
• 摩尔折射率: 95.2856 cm^3
• 极化性: 37.731693 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.85
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8