1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 461854
• 分子式: C18H21ClFN3
• 平均质量: 333.8308432
• 单一同位素质量: 333.14080359
• SMILES: N1(c2c(cncc2)C)CCN(Cc2c(cc(cc2)F)Cl)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H21ClFN3/c1-14-12-21-6-5-18(14)23-8-2-7-22(9-10-23)13-15-3-4-16(20)11-17(15)19/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: OQRDAJIFTFWOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(2-chloro-4-fluorobenzyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9043667
• LogD (pH = 7.4): 2.5441163
• Log P: 3.7553377
• 摩尔折射率: 93.9202 cm^3
• 极化性: 35.294785 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.41
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3