1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 580534
• 分子式: C19H23ClFN3O
• 平均质量: 363.8568232
• 单一同位素质量: 363.15136827
• SMILES: c1(c(cc(cc1Cl)CN1CCN(Cc2ccncc2)CCC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H23ClFN3O/c1-25-19-17(20)11-16(12-18(19)21)14-24-8-2-7-23(9-10-24)13-15-3-5-22-6-4-15/h3-6,11-12H,2,7-10,13-14H2,1H3
• InChIKey: LSCAGJQAFJHOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(3-chloro-5-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): 0.036250725
• LogD (pH = 7.4): 1.7966193
• Log P: 2.917598
• 摩尔折射率: 99.4563 cm^3
• 极化性: 38.29804 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: -0.98
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5