(3R,4R)-1-[(5-cyclohexylthiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 360549
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: s1c(ccc1CN1C[C@H]([C@H](N2CCOCC2)CC1)O)C1CCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C20H32N2O2S/c23-19-15-21(9-8-18(19)22-10-12-24-13-11-22)14-17-6-7-20(25-17)16-4-2-1-3-5-16/h6-7,16,18-19,23H,1-5,8-15H2/t18-,19-/m1/s1
• InChIKey: MYCNHIWBFMAGKX-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-cyclohexylthiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-cyclohexylthiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-cyclohexyl-2-thienyl)methyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2529996
• LogD (pH = 7.4): 1.8658507
• Log P: 3.1929636
• 摩尔折射率: 103.166 cm^3
• 极化性: 40.53985 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4