1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 360852
• 分子式: C19H23ClFN3
• 平均质量: 347.8574232
• 单一同位素质量: 347.15645365
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1CN1CCCN(CC1)Cc1ccncc1)Cl)C
• InChI: InChI=1S/C19H23ClFN3/c1-15-3-4-18(21)17(19(15)20)14-24-10-2-9-23(11-12-24)13-16-5-7-22-8-6-16/h3-8H,2,9-14H2,1H3
• InChIKey: FBJSTUGHMIKHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzyl)-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78972197
• LogD (pH = 7.4): 2.5678277
• Log P: 3.5886905
• 摩尔折射率: 98.0343 cm^3
• 极化性: 37.516693 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: 2.32
• LOG S: -1.41
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4