2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine

• ChemBase编号: 573806
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2/c1-25-20-11-12-23-19(21(20)26-2)15-24-13-5-6-16(14-24)9-10-17-7-3-4-8-18(17)22/h3-4,7-8,11-12,16H,5-6,9-10,13-15H2,1-2H3
• InChIKey: WEIPOJQCTJSHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• IUPAC传统名: 2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• 别名: 2-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)-3,4-dimethoxypyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0927227
• LogD (pH = 7.4): 3.6076567
• Log P: 3.8440816
• 摩尔折射率: 100.975 cm^3
• 极化性: 39.16279 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: 4.31
• LOG S: -4.49
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7