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

• ChemBase编号: 600803
• 分子式: C18H21F2N3
• 平均质量: 317.3762464
• 单一同位素质量: 317.17035413
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N3/c1-14-11-16(5-6-21-14)23-8-2-7-22(9-10-23)13-15-3-4-17(19)18(20)12-15/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: YZRDCLKIXXLUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(3,4-difluorobenzyl)-4-(2-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): -0.6068768
• LogD (pH = 7.4): 1.2563418
• Log P: 2.9119437
• 摩尔折射率: 88.8821 cm^3
• 极化性: 33.08257 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: 3.07
• LOG S: -3.13
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3