ethyl 2-(1-{[(pyridin-2-ylmethyl)carbamoyl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 351825
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(CC(=O)OCC)CCCC1)CC(=O)NCc1ncccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1CC(=O)NCc1ccccn1
• InChI: InChI=1S/C17H25N3O3/c1-2-23-17(22)11-15-8-4-6-10-20(15)13-16(21)19-12-14-7-3-5-9-18-14/h3,5,7,9,15H,2,4,6,8,10-13H2,1H3,(H,19,21)
• InChIKey: WKJNGJQVYJSORC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95387816
• LogD (pH = 7.4): 0.5708039
• Log P: 0.80099005
• 摩尔折射率: 86.839 cm^3
• 极化性: 34.306545 Å^3
• 极化表面积: 71.53 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: 1.3
• LOG S: -1.34
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8