2-ethoxy-1-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 669762
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C2CCN(C(=O)COCC)CC2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C20H28N2O4/c1-3-25-14-19(23)21-10-8-16(9-11-21)20(24)22-12-17(13-22)26-18-7-5-4-6-15(18)2/h4-7,16-17H,3,8-14H2,1-2H3
• InChIKey: TUDUCKONHHMQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-(ethoxyacetyl)-4-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.824114
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3589833
• LogD (pH = 7.4): 1.3589835
• Log P: 1.3589835
• 摩尔折射率: 98.7534 cm^3
• 极化性: 38.38016 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.41
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6