N-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine

• ChemBase编号: 324229
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H30N2O4/c1-15-8-9-18(11-16(15)2)24-19-7-6-10-25(14-19)23(26)17-12-20(27-3)22(29-5)21(13-17)28-4/h8-9,11-13,19,24H,6-7,10,14H2,1-5H3
• InChIKey: VBOOQUYUBRCGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.415555
• LogD (pH = 7.4): 3.562886
• Log P: 3.5651307
• 摩尔折射率: 115.8958 cm^3
• 极化性: 43.4602 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.69
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3