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

• ChemBase编号: 450763
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O2/c1-25-20-11-12-23-19(21(20)26-2)15-24-13-3-4-17(14-24)6-5-16-7-9-18(22)10-8-16/h7-12,17H,3-6,13-15H2,1-2H3
• InChIKey: UYCGCAJHLPJUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• IUPAC传统名: 2-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• 别名: 2-({3-[2-(4-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): 1.984954
• LogD (pH = 7.4): 3.5572302
• Log P: 3.8440816
• 摩尔折射率: 100.975 cm^3
• 极化性: 39.161037 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