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

• ChemBase编号: 722908
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC)cc1
• Canonical SMILES: CCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-2-20-17-6-5-14(12-21-17)18(23)22-10-7-15(8-11-22)24-16-4-3-9-19-13-16/h3-6,9,12-13,15H,2,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: BSJCRUZATVUYBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.19

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7146385
• LogD (pH = 7.4): 0.90928733
• Log P: 0.91214824
• 摩尔折射率: 93.8561 cm^3
• 极化性: 34.943855 Å^3
• 极化表面积: 67.35 Å^2