5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(6-methylpyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 557581
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cnc(NCCc3nc(ccc3)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1cccc(n1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-5-3-7-19(24-16)10-11-22-20-9-8-18(13-23-20)21(26)25-12-4-6-17(14-25)15-27-2/h3,5,7-9,13,17H,4,6,10-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: LPZJSBURANZELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(6-methylpyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(6-methylpyridin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-[2-(6-methyl-2-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70580727
• LogD (pH = 7.4): 1.5159334
• Log P: 1.5408006
• 摩尔折射率: 107.6993 cm^3
• 极化性: 40.324593 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.62
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6