1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 632844
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCOC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O3/c1-28-14-13-23-9-11-24(12-10-23)21(27)18-5-6-20(26)25(16-18)8-7-17-3-2-4-19(22)15-17/h2-4,15,18H,5-14,16H2,1H3
• InChIKey: VWEINDCKOUOJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(2-methoxyethyl)-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): -0.29417178
• LogD (pH = 7.4): 0.95773685
• Log P: 1.0636773
• 摩尔折射率: 106.1347 cm^3
• 极化性: 40.817318 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -0.69
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6