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

• ChemBase编号: 709164
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-24(2)13-10-22-19-6-5-16(14-23-19)20(26)25-11-7-17(8-12-25)27-18-4-3-9-21-15-18/h3-6,9,14-15,17H,7-8,10-13H2,1-2H3,(H,22,23)
• InChIKey: WXFGOCUDUCKKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-N'-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5708625
• LogD (pH = 7.4): -0.8046758
• Log P: 0.5739848
• 摩尔折射率: 107.1266 cm^3
• 极化性: 40.150623 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7