N-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 530538
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C19H22FN3O2/c20-13-5-3-6-14(11-13)21-15-7-4-10-23(12-15)19(24)18-16-8-1-2-9-17(16)25-22-18/h3,5-6,11,15,21H,1-2,4,7-10,12H2
• InChIKey: QUKXAJQBELPRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.94331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1124506
• LogD (pH = 7.4): 3.120642
• Log P: 3.1207473
• 摩尔折射率: 95.2239 cm^3
• 极化性: 34.561237 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3