methyl 4-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 612603
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(CC(Nc2cc(c(cc2)OC)OC)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H28N2O4/c1-26-20-11-10-18(13-21(20)27-2)23-19-5-4-12-24(15-19)14-16-6-8-17(9-7-16)22(25)28-3/h6-11,13,19,23H,4-5,12,14-15H2,1-3H3
• InChIKey: RDRDLWMZHCGNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51292074
• LogD (pH = 7.4): 2.272811
• Log P: 3.3428407
• 摩尔折射率: 111.0464 cm^3
• 极化性: 42.360523 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.94
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5