(1-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-3-yl)methanol

• ChemBase编号: 366462
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N2CC(CO)CCC2)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H21N3O4/c24-12-14-3-2-8-23(11-14)20(25)18-9-16(27-22-18)13-26-19-5-1-4-15-10-21-7-6-17(15)19/h1,4-7,9-10,14,24H,2-3,8,11-13H2
• InChIKey: BFSJCMAKAVYGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-3-yl)methanol
• 别名: [1-({5-[(5-isoquinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0585159
• LogD (pH = 7.4): 1.0998979
• Log P: 1.1004584
• 摩尔折射率: 99.6899 cm^3
• 极化性: 38.819447 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -4.19
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5