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

• ChemBase编号: 762215
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14(2)22-18-6-5-15(12-21-18)19(24)23-10-7-16(8-11-23)25-17-4-3-9-20-13-17/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: KOZZIGBJDMLTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-isopropyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-isopropyl-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): 1.1389146
• LogD (pH = 7.4): 1.3259941
• Log P: 1.3287232
• 摩尔折射率: 98.2749 cm^3
• 极化性: 36.782787 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.41
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4