methyl 4-({3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}amino)benzoate

• ChemBase编号: 522748
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)OC)OC)CCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H27N3O5/c1-28-19-11-10-17(13-20(19)29-2)23-18-5-4-12-25(14-18)22(27)24-16-8-6-15(7-9-16)21(26)30-3/h6-11,13,18,23H,4-5,12,14H2,1-3H3,(H,24,27)
• InChIKey: BTHJNNDNMKYUHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.641228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5681846
• LogD (pH = 7.4): 2.7500644
• Log P: 2.7529607
• 摩尔折射率: 115.8368 cm^3
• 极化性: 43.19813 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 3.35
• LOG S: -5.35
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 4