methyl 4-oxo-4-(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)butanoate

• ChemBase编号: 583698
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC(=O)OC)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C19H27N3O4/c1-26-19(25)7-6-18(24)22-11-8-15(9-12-22)4-5-17(23)21-14-16-3-2-10-20-13-16/h2-3,10,13,15H,4-9,11-12,14H2,1H3,(H,21,23)
• InChIKey: TVFPZDVFERKAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)butanoate
• IUPAC传统名: methyl 4-oxo-4-(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)butanoate
• 别名: methyl 4-oxo-4-(4-{3-oxo-3-[(3-pyridinylmethyl)amino]propyl}-1-piperidinyl)butanoate

理论计算性质

JChem

• Acid pKa: 15.3525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.054903813
• LogD (pH = 7.4): 0.01662179
• Log P: 0.017635541
• 摩尔折射率: 96.6543 cm^3
• 极化性: 37.696907 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.16
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8