1-(4-chloro-3-fluorobenzoyl)-N-(3,4-dimethoxyphenyl)piperidin-3-amine

• ChemBase编号: 567493
• 分子式: C20H22ClFN2O3
• 平均质量: 392.8516832
• 单一同位素质量: 392.13029847
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H22ClFN2O3/c1-26-18-8-6-14(11-19(18)27-2)23-15-4-3-9-24(12-15)20(25)13-5-7-16(21)17(22)10-13/h5-8,10-11,15,23H,3-4,9,12H2,1-2H3
• InChIKey: LZHWVJDYBUGHMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2592523
• LogD (pH = 7.4): 3.4398372
• Log P: 3.4427059
• 摩尔折射率: 104.3714 cm^3
• 极化性: 39.028946 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: 3.75
• LOG S: -4.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3