N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 453518
• 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)CCC2CCN(CC2)C)c(F)cccc1
• Canonical SMILES: CN1CCC(CC1)CCC(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H32FN3O/c1-24-14-10-17(11-15-24)8-9-21(26)23-16-20(25-12-4-5-13-25)18-6-2-3-7-19(18)22/h2-3,6-7,17,20H,4-5,8-16H2,1H3,(H,23,26)
• InChIKey: QBZNFTYDNANWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.389975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8389292
• LogD (pH = 7.4): 0.18018778
• Log P: 2.6645677
• 摩尔折射率: 104.3243 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: 2.17
• LOG S: -3.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7