(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-3-ol

• ChemBase编号: 468287
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O4S/c1-21(2)9-18-20-14(10-27-18)19(24)22-6-5-13(15(23)8-22)12-3-4-16-17(7-12)26-11-25-16/h3-4,7,10,13,15,23H,5-6,8-9,11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: LHBUDLPDLRFZOO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.467653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44891816
• LogD (pH = 7.4): 1.2013054
• Log P: 1.2279173
• 摩尔折射率: 101.4729 cm^3
• 极化性: 39.221622 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.4
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4