(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-4-ol

• ChemBase编号: 466615
• 分子式: C19H27NO2S
• 平均质量: 333.48818
• 单一同位素质量: 333.17625011
• SMILES: c1(c(sc2c1cccc2)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H27NO2S/c1-14-12-20(10-8-19(14,21)9-11-22-3)13-17-15(2)23-18-7-5-4-6-16(17)18/h4-7,14,21H,8-13H2,1-3H3/t14-,19-/m1/s1
• InChIKey: QRXILXVONSTFQI-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(2-methyl-1-benzothien-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23009588
• LogD (pH = 7.4): 1.0033296
• Log P: 3.1706643
• 摩尔折射率: 96.9363 cm^3
• 极化性: 38.78666 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.07
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5