(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-ol

• ChemBase编号: 666516
• 分子式: C20H29NO3S
• 平均质量: 363.51416
• 单一同位素质量: 363.18681479
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)scc2c1CCCC2
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H29NO3S/c1-14-12-21(9-8-20(14,23)16-6-10-24-11-7-16)19(22)18-17-5-3-2-4-15(17)13-25-18/h13-14,16,23H,2-12H2,1H3/t14-,20+/m1/s1
• InChIKey: PURNGAKZUWPQTQ-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7793124
• LogD (pH = 7.4): 2.7793124
• Log P: 2.7793126
• 摩尔折射率: 100.6257 cm^3
• 极化性: 38.433636 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2