N-(3,4-dimethoxyphenyl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-amine

• ChemBase编号: 492964
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H28N2O5/c1-29-20-9-6-17(7-10-20)21-12-13-23(32-21)25(28)27-14-4-5-19(16-27)26-18-8-11-22(30-2)24(15-18)31-3/h6-13,15,19,26H,4-5,14,16H2,1-3H3
• InChIKey: PXCYKJAWTFOHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[5-(4-methoxyphenyl)-2-furoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9823232
• LogD (pH = 7.4): 3.1628928
• Log P: 3.165761
• 摩尔折射率: 123.218 cm^3
• 极化性: 47.748306 Å^3
• 极化表面积: 73.17 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: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.65
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 4