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

• ChemBase编号: 655269
• 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(N(CCOC)C)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C20H26N4O3/c1-23(12-13-26-2)19-6-5-16(14-22-19)20(25)24-10-7-17(8-11-24)27-18-4-3-9-21-15-18/h3-6,9,14-15,17H,7-8,10-13H2,1-2H3
• InChIKey: UOMMSXXGFFJHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(2-methoxyethyl)-N-methyl-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: 0
• LogD (pH = 5.5): 0.9858931
• LogD (pH = 7.4): 1.141424
• Log P: 1.1436305
• 摩尔折射率: 104.3858 cm^3
• 极化性: 39.32755 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 1.31
• LOG S: -3.02
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7