4-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 769070
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(CC(COc2ccc(cc2)OC)CCC1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H24N2O2/c1-22-18-4-6-19(7-5-18)23-15-17-3-2-12-21(14-17)13-16-8-10-20-11-9-16/h4-11,17H,2-3,12-15H2,1H3
• InChIKey: BBHMLMFCWIFZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyridine
• 别名: 4-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17834708
• LogD (pH = 7.4): 1.5757853
• Log P: 2.6936677
• 摩尔折射率: 91.6104 cm^3
• 极化性: 35.911045 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -1.53
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6