2-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 449571
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H24N4O2S/c16-14(21)11-10-22-15(17-11)19-8-5-12(13(20)9-19)18-6-3-1-2-4-7-18/h10,12-13,20H,1-9H2,(H2,16,21)/t12-,13-/m1/s1
• InChIKey: UVANKRWGARRLSP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9846824
• LogD (pH = 7.4): -0.47783074
• Log P: 1.2922693
• 摩尔折射率: 87.1659 cm^3
• 极化性: 33.08443 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.88
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 3