4-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidine

• ChemBase编号: 485342
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c1-25-13-12-22-9-8-18(15-22)20(24)23-10-6-17(7-11-23)14-16-2-4-19(21)5-3-16/h2-5,17-18H,6-15H2,1H3
• InChIKey: OOPGVUJMIVXPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidine
• 别名: 4-(4-fluorobenzyl)-1-{[1-(2-methoxyethyl)-3-pyrrolidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8129416
• LogD (pH = 7.4): 0.7409543
• Log P: 2.4265127
• 摩尔折射率: 97.8771 cm^3
• 极化性: 37.66053 Å^3
• 极化表面积: 32.78 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: 2.72
• LOG S: -4.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6