2-{[(4-fluorophenyl)methyl][(6-methylpyridin-2-yl)methyl]amino}butan-1-ol

• ChemBase编号: 442253
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: N(Cc1nc(ccc1)C)(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cccc(n1)C)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C18H23FN2O/c1-3-18(13-22)21(11-15-7-9-16(19)10-8-15)12-17-6-4-5-14(2)20-17/h4-10,18,22H,3,11-13H2,1-2H3
• InChIKey: KJTJLHRQLDMUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl][(6-methylpyridin-2-yl)methyl]amino}butan-1-ol
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl][(6-methylpyridin-2-yl)methyl]amino}butan-1-ol
• 别名: 2-{(4-fluorobenzyl)[(6-methylpyridin-2-yl)methyl]amino}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0757048
• LogD (pH = 7.4): 2.694941
• Log P: 3.0259826
• 摩尔折射率: 86.5772 cm^3
• 极化性: 33.626354 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -1.79
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7