2-methoxy-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 675301
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(C(=O)c2ncccc2)CN(Cc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N3O2/c1-23-17-8-7-14(11-20-17)12-21-10-4-5-15(13-21)18(22)16-6-2-3-9-19-16/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3
• InChIKey: GOUZDBRHGSOXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-methoxy-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyridine
• 别名: {1-[(6-methoxypyridin-3-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50672567
• LogD (pH = 7.4): 2.0403812
• Log P: 2.2851915
• 摩尔折射率: 88.7366 cm^3
• 极化性: 34.389454 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.21
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5