1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 515101
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H22N2O4S/c1-12-18(26-10-20-12)4-5-19(23)21-7-6-14(15(22)9-21)13-2-3-16-17(8-13)25-11-24-16/h2-3,8,10,14-15,22H,4-7,9,11H2,1H3/t14-,15+/m0/s1
• InChIKey: WZTKOLHDOMNNJX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.515714
• LogD (pH = 7.4): 1.5160432
• Log P: 1.5160475
• 摩尔折射率: 97.1572 cm^3
• 极化性: 37.805676 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.35
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4