(3R,4R)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 773206
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C22H30N2O3S/c1-16-14-24(10-9-22(16,25)17-7-11-27-12-8-17)15-18-13-23-21(28-18)19-5-3-4-6-20(19)26-2/h3-6,13,16-17,25H,7-12,14-15H2,1-2H3/t16-,22+/m1/s1
• InChIKey: BHMDYVPSPWEJHV-ZHRRBRCNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1672685
• LogD (pH = 7.4): 1.5823218
• Log P: 2.7159126
• 摩尔折射率: 122.4818 cm^3
• 极化性: 44.379555 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.35
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5