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

• ChemBase编号: 768326
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC(C)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C20H26N4O2/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/h3-6,9,13-15,17H,7-8,10-12H2,1-2H3,(H,22,23)
• InChIKey: ONSMEGHVCFUQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(2-methylpropyl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-isobutyl-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: 1
• LogD (pH = 5.5): 1.603458
• LogD (pH = 7.4): 1.7968054
• Log P: 1.7996434
• 摩尔折射率: 102.8517 cm^3
• 极化性: 38.622578 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: 2.46
• LOG S: -4.78
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5