2-[({1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 690296
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(Cc2cc(cc(c2)OC)OC)CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)OCc2ccccn2)cc(c1)OC
• InChI: InChI=1S/C20H26N2O3/c1-23-19-11-16(12-20(13-19)24-2)14-22-9-6-18(7-10-22)25-15-17-5-3-4-8-21-17/h3-5,8,11-13,18H,6-7,9-10,14-15H2,1-2H3
• InChIKey: WKRWVOPGDYLMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-({[1-(3,5-dimethoxybenzyl)piperidin-4-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.408998
• LogD (pH = 7.4): 1.3685126
• Log P: 2.1487586
• 摩尔折射率: 97.9361 cm^3
• 极化性: 38.43217 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.27
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7