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

• ChemBase编号: 854920
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCNCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c27-21(16-3-4-20(24-14-16)25-17-5-10-22-11-6-17)26-12-7-18(8-13-26)28-19-2-1-9-23-15-19/h1-4,9,14-15,17-18,22H,5-8,10-13H2,(H,24,25)
• InChIKey: CPYWXYALFWHILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-4-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(piperidin-4-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-piperidin-4-yl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.419271
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2067487
• LogD (pH = 7.4): -2.2990468
• Log P: 0.19909845
• 摩尔折射率: 109.2639 cm^3
• 极化性: 41.264744 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.97
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5