1-(2-fluorophenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}cyclopropane-1-carboxamide

• ChemBase编号: 685099
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: C1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C22H24F2N2O/c23-19-9-3-1-6-16(19)14-26-13-5-7-17(15-26)25-21(27)22(11-12-22)18-8-2-4-10-20(18)24/h1-4,6,8-10,17H,5,7,11-15H2,(H,25,27)
• InChIKey: IWYWXTYJXCIIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}cyclopropane-1-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.888109
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5249507
• LogD (pH = 7.4): 3.9712365
• Log P: 4.1570883
• 摩尔折射率: 101.6335 cm^3
• 极化性: 38.922897 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5