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

• ChemBase编号: 632681
• 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(N2C(C)CCCC2)cc1
• Canonical SMILES: CC1CCCCN1c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H28N4O2/c1-17-5-2-3-12-26(17)21-8-7-18(15-24-21)22(27)25-13-9-19(10-14-25)28-20-6-4-11-23-16-20/h4,6-8,11,15-17,19H,2-3,5,9-10,12-14H2,1H3
• InChIKey: KHNKBLHXSZDVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpiperidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(2-methylpiperidin-1-yl)-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridine
• 别名: 2-(2-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): 2.3073883
• LogD (pH = 7.4): 2.4554582
• Log P: 2.4575472
• 摩尔折射率: 109.9031 cm^3
• 极化性: 41.575924 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: -4.93
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4