(3R,4R)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 467910
• 分子式: C19H31NO2S
• 平均质量: 337.51994
• 单一同位素质量: 337.20755024
• SMILES: s1c(ccc1CN1C[C@H]([C@@](CC1)(CCOC)O)C)C1CCCC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H31NO2S/c1-15-13-20(11-9-19(15,21)10-12-22-2)14-17-7-8-18(23-17)16-5-3-4-6-16/h7-8,15-16,21H,3-6,9-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: PMGQKCYSNOORCX-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-cyclopentyl-2-thienyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.40562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20345488
• LogD (pH = 7.4): 1.830576
• Log P: 3.36452
• 摩尔折射率: 96.8815 cm^3
• 极化性: 37.898937 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.25
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6