1-{4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 367018
• 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)COC)CC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C20H28N2O4/c1-3-15-5-4-6-17(11-15)26-18-12-22(13-18)20(24)16-7-9-21(10-8-16)19(23)14-25-2/h4-6,11,16,18H,3,7-10,12-14H2,1-2H3
• InChIKey: CXEIDDWAIZTVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.446744
• LogD (pH = 7.4): 1.4467442
• Log P: 1.4467442
• 摩尔折射率: 98.6058 cm^3
• 极化性: 38.378517 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