N-(3,4-dimethylphenyl)-1-(4-fluorobenzoyl)piperidin-3-amine

• ChemBase编号: 407017
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: N1(C(=O)c2ccc(cc2)F)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H23FN2O/c1-14-5-10-18(12-15(14)2)22-19-4-3-11-23(13-19)20(24)16-6-8-17(21)9-7-16/h5-10,12,19,22H,3-4,11,13H2,1-2H3
• InChIKey: ZACVCRIYQGVGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(4-fluorobenzoyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(4-fluorobenzoyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(4-fluorobenzoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0312705
• LogD (pH = 7.4): 4.1786017
• Log P: 4.1808467
• 摩尔折射率: 96.7226 cm^3
• 极化性: 35.550312 Å^3
• 极化表面积: 32.34 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: 4.17
• LOG S: -5.61
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3