1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 662650
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c(cc(cc1)OC)F)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H24FN3O/c1-24-18-4-3-17(19(20)13-18)15-23-10-2-9-22(11-12-23)14-16-5-7-21-8-6-16/h3-8,13H,2,9-12,14-15H2,1H3
• InChIKey: PJEGKFZALMWESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(2-fluoro-4-methoxybenzyl)-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58781224
• LogD (pH = 7.4): 1.1858313
• Log P: 2.3135533
• 摩尔折射率: 94.6515 cm^3
• 极化性: 36.39749 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -0.73
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5