1-(3-fluoro-4-methoxybenzoyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 467823
• 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(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(14-12-17-7-4-3-5-8-17)19-9-6-13-25(16-19)22(26)18-10-11-21(27-2)20(23)15-18/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3
• InChIKey: HKZBHGPCAICUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methoxybenzoyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(3-fluoro-4-methoxybenzoyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-(3-fluoro-4-methoxybenzoyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56512785
• LogD (pH = 7.4): 2.1697528
• Log P: 3.7536123
• 摩尔折射率: 106.2073 cm^3
• 极化性: 40.37485 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.99
• LOG S: -3.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5