3-(2-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 483677
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCc2c(F)cccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCc1ccccc1F
• InChI: InChI=1S/C20H30FN3O/c1-23-13-10-18(11-14-23)24-12-4-6-17(15-24)22-20(25)9-8-16-5-2-3-7-19(16)21/h2-3,5,7,17-18H,4,6,8-15H2,1H3,(H,22,25)
• InChIKey: FDLZXDFVJXWCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• 别名: 3-(2-fluorophenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.263718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6877446
• LogD (pH = 7.4): -0.03342418
• Log P: 2.1260133
• 摩尔折射率: 99.5833 cm^3
• 极化性: 38.562225 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.63
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5