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

• ChemBase编号: 865766
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: N1(Cc2cnc(cc2)OC)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc(nc1)OC
• InChI: InChI=1S/C14H22N2O2/c1-17-11-13-4-3-7-16(10-13)9-12-5-6-14(18-2)15-8-12/h5-6,8,13H,3-4,7,9-11H2,1-2H3
• InChIKey: RUWVSHSXRSIVJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2661777
• LogD (pH = 7.4): 0.48750708
• Log P: 1.5971
• 摩尔折射率: 72.4152 cm^3
• 极化性: 28.168058 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.11
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5