(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 551094
• 分子式: C16H22ClNO3S
• 平均质量: 343.86878
• 单一同位素质量: 343.10089225
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H22ClNO3S/c1-11-10-18(15(19)13-2-3-14(17)22-13)7-6-16(11,20)12-4-8-21-9-5-12/h2-3,11-12,20H,4-10H2,1H3/t11-,16+/m1/s1
• InChIKey: FMLFZJYYIYYLEX-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-chlorothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

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): 2.097099
• LogD (pH = 7.4): 2.0970988
• Log P: 2.097099
• 摩尔折射率: 87.1082 cm^3
• 极化性: 33.955612 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: 2.09
• LOG S: -3.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2