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

• ChemBase编号: 701093
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCCc2ccc(F)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-24-14-11-20(12-15-24)25-13-3-5-19(16-25)23-21(26)6-2-4-17-7-9-18(22)10-8-17/h7-10,19-20H,2-6,11-16H2,1H3,(H,23,26)
• InChIKey: FYWVOYYWXLTEGC-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]butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]butanamide
• 别名: 4-(4-fluorophenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.313024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.243176
• LogD (pH = 7.4): 0.41114417
• Log P: 2.570582
• 摩尔折射率: 104.1843 cm^3
• 极化性: 40.403584 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6