4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-(2-methoxyethyl)piperidine

• ChemBase编号: 821170
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C20H30N2O3/c1-3-16-5-4-6-18(13-16)25-19-14-22(15-19)20(23)17-7-9-21(10-8-17)11-12-24-2/h4-6,13,17,19H,3,7-12,14-15H2,1-2H3
• InChIKey: FVFLFKCTLVVMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-(2-methoxyethyl)piperidine
• IUPAC传统名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-(2-methoxyethyl)piperidine
• 别名: 4-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-1-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6753513
• LogD (pH = 7.4): 1.0312554
• Log P: 2.3469958
• 摩尔折射率: 98.9247 cm^3
• 极化性: 38.678036 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7