4-{1-[6-(4-fluorophenyl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 568357
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H24FN3O2/c22-18-4-1-16(2-5-18)20-6-3-17(15-23-20)21(26)25-9-7-19(8-10-25)24-11-13-27-14-12-24/h1-6,15,19H,7-14H2
• InChIKey: VNEKSIGBSBLILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(4-fluorophenyl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(4-fluorophenyl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(4-fluorophenyl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16931778
• LogD (pH = 7.4): 1.750873
• Log P: 2.0376492
• 摩尔折射率: 102.2791 cm^3
• 极化性: 40.194294 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3