1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 552807
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: C1(CC1)(C(=O)NCC(N1CCCC1)c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24F2N2O/c23-18-7-3-16(4-8-18)20(26-13-1-2-14-26)15-25-21(27)22(11-12-22)17-5-9-19(24)10-6-17/h3-10,20H,1-2,11-15H2,(H,25,27)
• InChIKey: VOBZNEVJUZBUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.331783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9558569
• LogD (pH = 7.4): 3.6669595
• Log P: 4.1570883
• 摩尔折射率: 101.6335 cm^3
• 极化性: 38.922543 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.59
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6