1-ethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 399882
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C1CN(C(=O)CC1)CC)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-2-22-16-17(8-9-19(22)24)20(25)23-12-10-21(11-13-23)14-15-26-18-6-4-3-5-7-18/h3-7,17H,2,8-16H2,1H3
• InChIKey: HHGCNFGXINIIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-ethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-ethyl-5-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24755478
• LogD (pH = 7.4): 0.88037974
• Log P: 0.95567405
• 摩尔折射率: 100.808 cm^3
• 极化性: 39.276905 Å^3
• 极化表面积: 53.09 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: 1.58
• LOG S: -3.17
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6