2-(1-ethylpiperidin-4-yl)-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 562657
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: c1(C(N2CCCC2)CNC(=O)CC2CCN(CC2)CC)c(F)cccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H32FN3O/c1-2-24-13-9-17(10-14-24)15-21(26)23-16-20(25-11-5-6-12-25)18-7-3-4-8-19(18)22/h3-4,7-8,17,20H,2,5-6,9-16H2,1H3,(H,23,26)
• InChIKey: UMNPDRKAEDKFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.385704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7812347
• LogD (pH = 7.4): 0.4794649
• Log P: 2.576807
• 摩尔折射率: 104.4719 cm^3
• 极化性: 40.400585 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7