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

• ChemBase编号: 576130
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC2COCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1COCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c26-21(17-3-4-20(24-13-17)23-12-16-7-11-27-15-16)25-9-5-18(6-10-25)28-19-2-1-8-22-14-19/h1-4,8,13-14,16,18H,5-7,9-12,15H2,(H,23,24)
• InChIKey: AFSMCWDEPXPJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.5712816
• Log P: 0.57411516
• 摩尔折射率: 107.7012 cm^3
• 极化性: 40.44323 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37818834

Provided by Chembridge

• Log P: 1.01
• LOG S: -2.85
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1