1-[4-(2,5-dimethoxybenzoyl)benzoyl]-N-phenylpiperidin-3-amine

• ChemBase编号: 545230
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: N1(C(=O)c2ccc(C(=O)c3c(ccc(c3)OC)OC)cc2)CC(Nc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccccc1)OC
• InChI: InChI=1S/C27H28N2O4/c1-32-23-14-15-25(33-2)24(17-23)26(30)19-10-12-20(13-11-19)27(31)29-16-6-9-22(18-29)28-21-7-4-3-5-8-21/h3-5,7-8,10-15,17,22,28H,6,9,16,18H2,1-2H3
• InChIKey: WEFYFNSPJWRCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxybenzoyl)benzoyl]-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-[4-(2,5-dimethoxybenzoyl)benzoyl]-N-phenylpiperidin-3-amine
• 别名: {4-[(3-anilino-1-piperidinyl)carbonyl]phenyl}(2,5-dimethoxyphenyl)methanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.10614
• LogD (pH = 7.4): 4.154657
• Log P: 4.155312
• 摩尔折射率: 129.9257 cm^3
• 极化性: 49.057663 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.78
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5