3-({1-[2-(2-methoxyphenoxy)ethyl]piperidin-3-yl}methyl)pyridine

• ChemBase编号: 473018
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(CC(Cc2cnccc2)CCC1)CCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCN1CCCC(C1)Cc1cccnc1
• InChI: InChI=1S/C20H26N2O2/c1-23-19-8-2-3-9-20(19)24-13-12-22-11-5-7-18(16-22)14-17-6-4-10-21-15-17/h2-4,6,8-10,15,18H,5,7,11-14,16H2,1H3
• InChIKey: AMSDLFBOFSAXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0022641623
• LogD (pH = 7.4): 1.805409
• Log P: 3.252587
• 摩尔折射率: 96.1562 cm^3
• 极化性: 37.68351 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.32
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7