methyl 4-[(4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 659499
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(c1ccc(CN2CCC(CCC(=O)NCCOC)CC2)cc1)OC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H30N2O4/c1-25-14-11-21-19(23)8-5-16-9-12-22(13-10-16)15-17-3-6-18(7-4-17)20(24)26-2/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,21,23)
• InChIKey: LMRXDANUMIJYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.792678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1465486
• LogD (pH = 7.4): 0.4955158
• Log P: 1.9941583
• 摩尔折射率: 101.9464 cm^3
• 极化性: 39.545094 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.06
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8