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

• ChemBase编号: 661583
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: C1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H32FN3O3/c24-20-6-2-1-4-18(20)15-26-11-7-17(8-12-26)14-27(16-19-5-3-13-30-19)22(29)23(9-10-23)21(25)28/h1-2,4,6,17,19H,3,5,7-16H2,(H2,25,28)
• InChIKey: RAYHCMJAZWCGLZ-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-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N'1-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N~1~-(tetrahydro-2-furanylmethyl)-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.073053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5789605
• LogD (pH = 7.4): 1.1876241
• Log P: 1.9107952
• 摩尔折射率: 113.0517 cm^3
• 极化性: 43.765762 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.06
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8