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

• ChemBase编号: 739923
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: C1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)(CC1)C(=O)N
• Canonical SMILES: COCCN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H30FN3O3/c1-28-13-12-25(20(27)21(8-9-21)19(23)26)14-16-6-10-24(11-7-16)15-17-4-2-3-5-18(17)22/h2-5,16H,6-15H2,1H3,(H2,23,26)
• InChIKey: LZOYFBGJNHOTCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.080729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.044525
• LogD (pH = 7.4): 0.72205955
• Log P: 1.4452307
• 摩尔折射率: 105.8405 cm^3
• 极化性: 40.815243 Å^3
• 极化表面积: 75.87 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: 1.8
• LOG S: -1.51
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8