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

• ChemBase编号: 471716
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: N(C(=O)CCC(=O)N)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: NC(=O)CCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O3/c23-20-6-2-1-4-18(20)15-25-11-9-17(10-12-25)14-26(16-19-5-3-13-29-19)22(28)8-7-21(24)27/h1-2,4,6,17,19H,3,5,7-16H2,(H2,24,27)
• InChIKey: WSRPVOOGIOPUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N'-(oxolan-2-ylmethyl)butanediamide
• IUPAC传统名: N'-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N'-(oxolan-2-ylmethyl)succinamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 16.442736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2816011
• LogD (pH = 7.4): 0.4849837
• Log P: 1.2081549
• 摩尔折射率: 110.3276 cm^3
• 极化性: 42.650177 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: 2.3
• LOG S: -1.79
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 9