1-(3-fluoro-4-methoxybenzoyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 373976
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H27FN2O2/c1-15(2)16-6-9-18(10-7-16)24-19-5-4-12-25(14-19)22(26)17-8-11-21(27-3)20(23)13-17/h6-11,13,15,19,24H,4-5,12,14H2,1-3H3
• InChIKey: CLDIUVSADMIVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methoxybenzoyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: 1-(3-fluoro-4-methoxybenzoyl)-N-(4-isopropylphenyl)piperidin-3-amine
• 别名: 1-(3-fluoro-4-methoxybenzoyl)-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1408567
• LogD (pH = 7.4): 4.2399197
• Log P: 4.2413416
• 摩尔折射率: 107.2942 cm^3
• 极化性: 39.99012 Å^3
• 极化表面积: 41.57 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: 4.63
• LOG S: -5.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3