N'1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N'1-methylcyclopropane-1,1-dicarboxamide

• ChemBase编号: 678478
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: C1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)(CC1)C(=O)N
• Canonical SMILES: CN(C(=O)C1(CC1)C(=O)N)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O2/c1-21(17(24)18(8-9-18)16(20)23)14-6-4-10-22(12-14)11-13-5-2-3-7-15(13)19/h2-3,5,7,14H,4,6,8-12H2,1H3,(H2,20,23)
• InChIKey: XFTLTFIENSUATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N'1-methylcyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N'1-methylcyclopropane-1,1-dicarboxamide
• 别名: N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~1~-methyl-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.615078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40422705
• LogD (pH = 7.4): 1.1888709
• Log P: 1.4890084
• 摩尔折射率: 89.7582 cm^3
• 极化性: 34.591854 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5