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

• ChemBase编号: 846289
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cnc(NCCc3cnccc3)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-26-15-17-5-3-11-24(14-17)20(25)18-6-7-19(23-13-18)22-10-8-16-4-2-9-21-12-16/h2,4,6-7,9,12-13,17H,3,5,8,10-11,14-15H2,1H3,(H,22,23)
• InChIKey: LUDIIYGDVCAVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-[2-(3-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): 0.99399483
• LogD (pH = 7.4): 1.3728609
• Log P: 1.379607
• 摩尔折射率: 103.6856 cm^3
• 极化性: 38.559994 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: 0.96
• LOG S: -4.78
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6