1-cyclopentyl-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 611390
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CN(C(=O)CC2)C2CCCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-2-16-6-5-9-19(12-16)27-20-14-23(15-20)22(26)17-10-11-21(25)24(13-17)18-7-3-4-8-18/h5-6,9,12,17-18,20H,2-4,7-8,10-11,13-15H2,1H3
• InChIKey: DWGBPUSUQMTGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.95268
• LogD (pH = 7.4): 2.9526806
• Log P: 2.9526806
• 摩尔折射率: 103.7659 cm^3
• 极化性: 40.625126 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5