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

• ChemBase编号: 745979
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(CNC(=O)CCc2ccncc2)c2ccc(cc2)F)CCCC1
• Canonical SMILES: O=C(CCc1ccncc1)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C20H24FN3O/c21-18-6-4-17(5-7-18)19(24-13-1-2-14-24)15-23-20(25)8-3-16-9-11-22-12-10-16/h4-7,9-12,19H,1-3,8,13-15H2,(H,23,25)
• InChIKey: BLVLOZFVEIXHMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18453498
• LogD (pH = 7.4): 2.0364857
• Log P: 2.6060078
• 摩尔折射率: 96.5879 cm^3
• 极化性: 37.247993 Å^3
• 极化表面积: 45.23 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: 1.74
• LOG S: -1.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7