4-(4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide

• ChemBase编号: 417824
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O2/c1-24-13-10-19(11-14-24)25-12-2-3-18(15-25)23-21(27)9-8-20(26)16-4-6-17(22)7-5-16/h4-7,18-19H,2-3,8-15H2,1H3,(H,23,27)
• InChIKey: ONRUQDWDCVZYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.733145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8925
• LogD (pH = 7.4): -0.402772
• Log P: 1.4262067
• 摩尔折射率: 104.9708 cm^3
• 极化性: 40.46603 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6