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

• ChemBase编号: 477894
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC(=C)C)cc1
• Canonical SMILES: CC(=C)CNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-15(2)12-22-19-6-5-16(13-23-19)20(25)24-10-7-17(8-11-24)26-18-4-3-9-21-14-18/h3-6,9,13-14,17H,1,7-8,10-12H2,2H3,(H,22,23)
• InChIKey: HWIHDKZKOJZRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.407114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3437719
• LogD (pH = 7.4): 1.5272834
• Log P: 1.5299513
• 摩尔折射率: 102.5522 cm^3
• 极化性: 38.379932 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6