4-{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-4-carbonyl}morpholine

• ChemBase编号: 733592
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(c1ccnc(c1)N1CC(C1)Oc1c(C)cccc1C)N1CCOCC1
• InChI: InChI=1S/C21H25N3O3/c1-15-4-3-5-16(2)20(15)27-18-13-24(14-18)19-12-17(6-7-22-19)21(25)23-8-10-26-11-9-23/h3-7,12,18H,8-11,13-14H2,1-2H3
• InChIKey: PPQQDDJMWUOTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-4-carbonyl}morpholine
• IUPAC传统名: 4-{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-4-carbonyl}morpholine
• 别名: 4-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]isonicotinoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0474281
• LogD (pH = 7.4): 3.0960424
• Log P: 3.0967011
• 摩尔折射率: 104.9253 cm^3
• 极化性: 39.336784 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4