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

• ChemBase编号: 598851
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: c1(c(cc(CN(Cc2ncccc2)C(CO)CC)cc1Cl)F)OC
• Canonical SMILES: CCC(N(Cc1cc(F)c(c(c1)Cl)OC)Cc1ccccn1)CO
• InChI: InChI=1S/C18H22ClFN2O2/c1-3-15(12-23)22(11-14-6-4-5-7-21-14)10-13-8-16(19)18(24-2)17(20)9-13/h4-9,15,23H,3,10-12H2,1-2H3
• InChIKey: KDXGPFZCDJUSLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.8395191
• LogD (pH = 7.4): 3.197625
• Log P: 3.340986
• 摩尔折射率: 93.2537 cm^3
• 极化性: 36.297173 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
• Acid pKa: 15.111844
• 质子受体: 4
• 质子供体: 1