2-{[(3-chloro-5-fluoro-4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 429274
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: c1(c(cc(CN(Cc2cnccc2)C(CO)CC)cc1Cl)F)OC
• Canonical SMILES: CCC(N(Cc1cc(F)c(c(c1)Cl)OC)Cc1cccnc1)CO
• InChI: InChI=1S/C18H22ClFN2O2/c1-3-15(12-23)22(10-13-5-4-6-21-9-13)11-14-7-16(19)18(24-2)17(20)8-14/h4-9,15,23H,3,10-12H2,1-2H3
• InChIKey: SUMHIWBSAXZTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-chloro-5-fluoro-4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(3-chloro-5-fluoro-4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[(3-chloro-5-fluoro-4-methoxybenzyl)(pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9580106
• LogD (pH = 7.4): 2.6946661
• Log P: 3.259514
• 摩尔折射率: 93.7759 cm^3
• 极化性: 36.296356 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.07
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8