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

• ChemBase编号: 602375
• 分子式: C16H24ClNO2S
• 平均质量: 329.88526
• 单一同位素质量: 329.12162769
• SMILES: [C@]1([C@@H](CN(Cc2sc(cc2)Cl)CC1)C)(C1CCOCC1)O
• Canonical SMILES: Clc1ccc(s1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H24ClNO2S/c1-12-10-18(11-14-2-3-15(17)21-14)7-6-16(12,19)13-4-8-20-9-5-13/h2-3,12-13,19H,4-11H2,1H3/t12-,16+/m1/s1
• InChIKey: SDWDMKURNKREAB-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2658995
• LogD (pH = 7.4): 2.03089
• Log P: 2.7405033
• 摩尔折射率: 86.7791 cm^3
• 极化性: 34.402378 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.45
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3