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

• ChemBase编号: 403782
• 分子式: C16H22ClNO3S
• 平均质量: 343.86878
• 单一同位素质量: 343.10089225
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(ccs1)Cl
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C16H22ClNO3S/c1-11-10-18(15(19)14-13(17)4-9-22-14)6-5-16(11,20)12-2-7-21-8-3-12/h4,9,11-12,20H,2-3,5-8,10H2,1H3/t11-,16+/m1/s1
• InChIKey: JWEKTNYGZYIVLJ-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chlorothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(3-chlorothiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(3-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): 1.931103
• LogD (pH = 7.4): 1.931103
• Log P: 1.931103
• 摩尔折射率: 87.9483 cm^3
• 极化性: 33.924713 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: 2.41
• LOG S: -3.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2