1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 327720
• 分子式: C22H31FN2O4
• 平均质量: 406.4909432
• 单一同位素质量: 406.2267857
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OCCOC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN2O4/c1-28-13-14-29-20-8-11-24(12-9-20)22(27)18-5-6-21(26)25(16-18)10-7-17-3-2-4-19(23)15-17/h2-4,15,18,20H,5-14,16H2,1H3
• InChIKey: JHKRDTQPASQING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(2-methoxyethoxy)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1777431
• LogD (pH = 7.4): 1.1777438
• Log P: 1.1777438
• 摩尔折射率: 108.5601 cm^3
• 极化性: 41.844013 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7