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

• ChemBase编号: 630145
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)COC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN2O3/c1-27-15-17-8-10-23(11-9-17)21(26)18-5-6-20(25)24(14-18)12-7-16-3-2-4-19(22)13-16/h2-4,13,17-18H,5-12,14-15H2,1H3
• InChIKey: IGIKGQAZMBPXSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6853193
• LogD (pH = 7.4): 1.68532
• Log P: 1.68532
• 摩尔折射率: 102.3346 cm^3
• 极化性: 39.287926 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5