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

• ChemBase编号: 333070
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cccnc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H23N5O2/c28-22(27-11-7-19(8-12-27)29-20-4-2-10-24-16-20)18-5-6-21(26-15-18)25-14-17-3-1-9-23-13-17/h1-6,9-10,13,15-16,19H,7-8,11-12,14H2,(H,25,26)
• InChIKey: WGCWMWGHKYTVJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.976254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8043846
• LogD (pH = 7.4): 1.0584744
• Log P: 1.062141
• 摩尔折射率: 111.5632 cm^3
• 极化性: 41.79146 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.78
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6