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

• ChemBase编号: 706791
• 分子式: C22H33FN4O2
• 平均质量: 404.5214232
• 单一同位素质量: 404.25875454
• SMILES: C1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)(CC1)C(=O)N
• Canonical SMILES: CN(CCN(C(=O)C1(CC1)C(=O)N)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H33FN4O2/c1-25(2)12-13-27(21(29)22(9-10-22)20(24)28)15-17-6-5-11-26(14-17)16-18-7-3-4-8-19(18)23/h3-4,7-8,17H,5-6,9-16H2,1-2H3,(H2,24,28)
• InChIKey: YCGJXKHJNYVKTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.25167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8225677
• LogD (pH = 7.4): -0.29790705
• Log P: 1.5524075
• 摩尔折射率: 112.7173 cm^3
• 极化性: 43.466133 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -0.79
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 8