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

• ChemBase编号: 702139
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H28N2O3/c1-2-17-6-3-4-8-21(17)27-20-15-24(16-20)22(25)18-9-11-23(12-10-18)14-19-7-5-13-26-19/h3-8,13,18,20H,2,9-12,14-16H2,1H3
• InChIKey: TZGCNGCPLCGAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 2.283277
• Log P: 3.1786911
• 摩尔折射率: 104.8847 cm^3
• 极化性: 40.759315 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5095016

Provided by Chembridge

• Log P: 3.19
• LOG S: -4.61
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0