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

• ChemBase编号: 415152
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OCCOC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H29FN2O4/c1-27-11-12-28-19-7-9-23(10-8-19)21(26)17-5-6-20(25)24(15-17)14-16-3-2-4-18(22)13-16/h2-4,13,17,19H,5-12,14-15H2,1H3
• InChIKey: TWJXAYFGGLSRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-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): 0.8890819
• LogD (pH = 7.4): 0.88908255
• Log P: 0.88908255
• 摩尔折射率: 103.8051 cm^3
• 极化性: 40.0099 Å^3
• 极化表面积: 59.08 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: 0.47
• LOG S: -1.56
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6