N-(2-methoxyethyl)-3-[(naphthalen-1-ylformamido)methyl]piperidine-1-carboxamide

• ChemBase编号: 751661
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)NCCOC)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: COCCNC(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c1-27-13-11-22-21(26)24-12-5-6-16(15-24)14-23-20(25)19-10-4-8-17-7-2-3-9-18(17)19/h2-4,7-10,16H,5-6,11-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: CIVBDBMTGMWFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-[(naphthalen-1-ylformamido)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3-[(naphthalen-1-ylformamido)methyl]piperidine-1-carboxamide
• 别名: N-(2-methoxyethyl)-3-[(1-naphthoylamino)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.971029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6360515
• LogD (pH = 7.4): 1.6360519
• Log P: 1.6360519
• 摩尔折射率: 105.5417 cm^3
• 极化性: 41.3879 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6