methyl 4-[(3-{2-[(3,5-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 858885
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N1(Cc2ccc(C(=O)OC)cc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2ccc(cc2)C(=O)OC)cc(c1)OC
• InChI: InChI=1S/C25H32N2O5/c1-30-22-13-21(14-23(15-22)31-2)26-24(28)11-8-18-5-4-12-27(16-18)17-19-6-9-20(10-7-19)25(29)32-3/h6-7,9-10,13-15,18H,4-5,8,11-12,16-17H2,1-3H3,(H,26,28)
• InChIKey: BUDZVKWIAGJTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{2-[(3,5-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{2-[(3,5-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(3-{3-[(3,5-dimethoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.436083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82685435
• LogD (pH = 7.4): 2.5443902
• Log P: 3.8213134
• 摩尔折射率: 125.3107 cm^3
• 极化性: 47.94453 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.08
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7