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

• ChemBase编号: 751620
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N(CC(=C)C)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)CC(=C)C
• InChI: InChI=1S/C22H28N4O2/c1-4-25(16-17(2)3)21-8-7-18(14-24-21)22(27)26-12-9-19(10-13-26)28-20-6-5-11-23-15-20/h5-8,11,14-15,19H,2,4,9-10,12-13,16H2,1,3H3
• InChIKey: ZGWHZNLLCGPOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.373546
• LogD (pH = 7.4): 2.5199618
• Log P: 2.522025
• 摩尔折射率: 111.5356 cm^3
• 极化性: 42.061253 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.86
• LOG S: -4.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6