N-(4-fluorophenyl)-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-amine

• ChemBase编号: 631251
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C22H26FN3O/c1-25-12-2-4-16-14-17(6-11-21(16)25)22(27)26-13-3-5-20(15-26)24-19-9-7-18(23)8-10-19/h6-11,14,20,24H,2-5,12-13,15H2,1H3
• InChIKey: ZQTIAIGDOYEYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6829503
• LogD (pH = 7.4): 3.7456522
• Log P: 3.7465048
• 摩尔折射率: 108.9794 cm^3
• 极化性: 39.724064 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3