1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 745767
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CN(C(=O)C)CCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-3-15-6-4-8-17(10-15)24-18-12-21(13-18)19(23)16-7-5-9-20(11-16)14(2)22/h4,6,8,10,16,18H,3,5,7,9,11-13H2,1-2H3
• InChIKey: POSBRBKVKHYPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-3-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.776773
• LogD (pH = 7.4): 1.7767732
• Log P: 1.7767732
• 摩尔折射率: 91.9984 cm^3
• 极化性: 35.831944 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4