(3S,4R)-1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 669227
• 分子式: C16H22N2OS2
• 平均质量: 322.48868
• 单一同位素质量: 322.11735533
• SMILES: c1(sc(nc1C)C)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1sc(c(n1)C)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C16H22N2OS2/c1-10-5-7-20-16(10)13-4-6-18(8-14(13)19)9-15-11(2)17-12(3)21-15/h5,7,13-14,19H,4,6,8-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: JOLPYAPPZWJYRU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15757966
• LogD (pH = 7.4): 1.603872
• Log P: 2.6608517
• 摩尔折射率: 88.6818 cm^3
• 极化性: 34.020317 Å^3
• 极化表面积: 36.36 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: 2.86
• LOG S: -2.99
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3