3-(2-methylpiperidin-1-yl)-N-[4-(pyridin-3-yloxy)phenyl]azetidine-1-carboxamide

• ChemBase编号: 365361
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-16-5-2-3-12-25(16)18-14-24(15-18)21(26)23-17-7-9-19(10-8-17)27-20-6-4-11-22-13-20/h4,6-11,13,16,18H,2-3,5,12,14-15H2,1H3,(H,23,26)
• InChIKey: PPWSPGDYFCXBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpiperidin-1-yl)-N-[4-(pyridin-3-yloxy)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methylpiperidin-1-yl)-N-[4-(pyridin-3-yloxy)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-methylpiperidin-1-yl)-N-[4-(pyridin-3-yloxy)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.859884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24475233
• LogD (pH = 7.4): 2.0579
• Log P: 2.7812054
• 摩尔折射率: 105.7561 cm^3
• 极化性: 40.57208 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4