N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-N'-phenylethanediamide

• ChemBase编号: 372473
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: C(=O)(C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C)Nc1ccccc1
• Canonical SMILES: CN(C(=O)C(=O)Nc1ccccc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H28FN3O2/c1-26(23(29)22(28)25-20-10-3-2-4-11-20)16-18-8-7-14-27(17-18)15-13-19-9-5-6-12-21(19)24/h2-6,9-12,18H,7-8,13-17H2,1H3,(H,25,28)
• InChIKey: ZWRWCNVJPMZWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-N'-phenylethanediamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-N'-phenylethanediamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-N'-phenylethanediamide

理论计算性质

JChem

• Acid pKa: 11.267988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48765966
• LogD (pH = 7.4): 2.1999633
• Log P: 3.4957597
• 摩尔折射率: 114.0858 cm^3
• 极化性: 42.959682 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7