2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 669484
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: c1(c([nH]cc(c1=O)C)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(c(=O)c1C)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H32FN3O/c1-17-13-25-22(18(2)23(17)28)16-26(3)14-20-5-4-11-27(15-20)12-10-19-6-8-21(24)9-7-19/h6-9,13,20H,4-5,10-12,14-16H2,1-3H3,(H,25,28)
• InChIKey: IQFAUSAQLZSWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.838192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5561387
• LogD (pH = 7.4): 1.9727831
• Log P: 3.6135619
• 摩尔折射率: 115.1745 cm^3
• 极化性: 43.529373 Å^3
• 极化表面积: 35.58 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: 3.43
• LOG S: -3.93
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7