1-(2-methylpyridin-4-yl)-4-(2-phenylethyl)-1,4-diazepane

• ChemBase编号: 511496
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(c2cc(ncc2)C)CCN(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3/c1-17-16-19(8-10-20-17)22-12-5-11-21(14-15-22)13-9-18-6-3-2-4-7-18/h2-4,6-8,10,16H,5,9,11-15H2,1H3
• InChIKey: RZTWXRGFWKUFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(2-phenylethyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(2-phenylethyl)-1,4-diazepane
• 别名: 1-(2-methylpyridin-4-yl)-4-(2-phenylethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6315575
• LogD (pH = 7.4): 0.21581872
• Log P: 2.915201
• 摩尔折射率: 93.2043 cm^3
• 极化性: 35.58068 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.39
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4