N-(4-fluorophenyl)-1-(1-propylpiperidin-4-yl)piperidin-3-amine

• ChemBase编号: 442322
• 分子式: C19H30FN3
• 平均质量: 319.4600032
• 单一同位素质量: 319.2423762
• SMILES: N1(C2CCN(CC2)CCC)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H30FN3/c1-2-11-22-13-9-19(10-14-22)23-12-3-4-18(15-23)21-17-7-5-16(20)6-8-17/h5-8,18-19,21H,2-4,9-15H2,1H3
• InChIKey: XXJJSQCLYAONFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(1-propylpiperidin-4-yl)piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-(1-propylpiperidin-4-yl)piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1'-propyl-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.437005
• LogD (pH = 7.4): 0.13838172
• Log P: 2.9790714
• 摩尔折射率: 96.4222 cm^3
• 极化性: 36.65679 Å^3
• 极化表面积: 18.51 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: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.26
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3