N'1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N'1-methylcyclopropane-1,1-dicarboxamide

• ChemBase编号: 579570
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)(CC1)C(=O)N
• Canonical SMILES: CN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C20H28FN3O2/c1-23(19(26)20(9-10-20)18(22)25)14-15-6-11-24(12-7-15)13-8-16-4-2-3-5-17(16)21/h2-5,15H,6-14H2,1H3,(H2,22,25)
• InChIKey: ZDIHKJXFXWGUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N'1-methylcyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N'1-methylcyclopropane-1,1-dicarboxamide
• 别名: N~1~-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N~1~-methyl-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.103495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.131728
• LogD (pH = 7.4): 0.61097234
• Log P: 1.7808675
• 摩尔折射率: 99.552 cm^3
• 极化性: 38.192028 Å^3
• 极化表面积: 66.64 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: 1.52
• LOG S: -2.01
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7