N-(3-methoxypropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 593119
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCCOC)cc1
• Canonical SMILES: COCCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H26N4O3/c1-26-13-3-10-22-19-6-5-16(14-23-19)20(25)24-11-7-17(8-12-24)27-18-4-2-9-21-15-18/h2,4-6,9,14-15,17H,3,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: ZVDHDLGMOCMWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(3-methoxypropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(3-methoxypropyl)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37170702
• LogD (pH = 7.4): 0.56547904
• Log P: 0.5683245
• 摩尔折射率: 105.0164 cm^3
• 极化性: 39.328144 Å^3
• 极化表面积: 76.58 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: 1.21
• LOG S: -2.93
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8