2-(4-methylpiperidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 324633
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H28N4O2/c1-17-6-11-25(12-7-17)21-5-4-18(15-24-21)22(27)26-13-8-19(9-14-26)28-20-3-2-10-23-16-20/h2-5,10,15-17,19H,6-9,11-14H2,1H3
• InChIKey: VTQJJZRTIDOGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(4-methylpiperidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 2-(4-methyl-1-piperidinyl)-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1723464
• LogD (pH = 7.4): 2.3258173
• Log P: 2.3279912
• 摩尔折射率: 110.0329 cm^3
• 极化性: 41.576027 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.26
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4