1-(2,4-dimethoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 494350
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-25-17-9-10-18(19(12-17)26-2)20(24)23-11-3-4-16(13-23)22-15-7-5-14(21)6-8-15/h5-10,12,16,22H,3-4,11,13H2,1-2H3
• InChIKey: MICIWFVFYUJTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(2,4-dimethoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-(2,4-dimethoxybenzoyl)-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7798357
• LogD (pH = 7.4): 2.8378685
• Log P: 2.8386612
• 摩尔折射率: 99.5666 cm^3
• 极化性: 37.08999 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3