methyl 4-[({6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}formamido)methyl]benzoate

• ChemBase编号: 428936
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)CCc1ncccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C22H25N3O4/c1-29-22(28)17-7-5-16(6-8-17)14-24-21(27)18-9-10-20(26)25(15-18)13-11-19-4-2-3-12-23-19/h2-8,12,18H,9-11,13-15H2,1H3,(H,24,27)
• InChIKey: NBLMMNDYGZHAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}formamido)methyl]benzoate
• IUPAC传统名: methyl 4-[({6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}formamido)methyl]benzoate
• 别名: methyl 4-{[({6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinyl}carbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.992939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3932834
• LogD (pH = 7.4): 1.4366719
• Log P: 1.4372562
• 摩尔折射率: 107.8312 cm^3
• 极化性: 41.715916 Å^3
• 极化表面积: 88.6 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: 1.28
• LOG S: -3.96
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7