1-[(4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane

• ChemBase编号: 611007
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: n1c(CN2CCN(Cc3ccc(F)cc3)CCC2)cccc1C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H24FN3/c1-16-4-2-5-19(21-16)15-23-11-3-10-22(12-13-23)14-17-6-8-18(20)9-7-17/h2,4-9H,3,10-15H2,1H3
• InChIKey: LYBLTGKPCWFJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13070263
• LogD (pH = 7.4): 1.6943165
• Log P: 2.6840665
• 摩尔折射率: 92.2576 cm^3
• 极化性: 35.65282 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.03
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4