1-[(4-chloro-3-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 750419
• 分子式: C18H21ClFN3
• 平均质量: 333.8308432
• 单一同位素质量: 333.14080359
• SMILES: N1(Cc2cnccc2)CCN(Cc2cc(c(cc2)Cl)F)CCC1
• Canonical SMILES: Clc1ccc(cc1F)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H21ClFN3/c19-17-5-4-15(11-18(17)20)13-22-7-2-8-23(10-9-22)14-16-3-1-6-21-12-16/h1,3-6,11-12H,2,7-10,13-14H2
• InChIKey: KNPKTJYVPJBVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-chloro-3-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(4-chloro-3-fluorobenzyl)-4-(3-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): 0.23281331
• LogD (pH = 7.4): 2.0019104
• Log P: 3.0752692
• 摩尔折射率: 92.9931 cm^3
• 极化性: 35.7727 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: 2.41
• LOG S: -1.38
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4