1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepane

• ChemBase编号: 720065
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: C1(c2ncc(cc2)C)(CN2CCN(c3ccncc3)CCC2)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H31N5/c1-19-3-4-21(25-17-19)22(7-11-24-12-8-22)18-26-13-2-14-27(16-15-26)20-5-9-23-10-6-20/h3-6,9-10,17,24H,2,7-8,11-16,18H2,1H3
• InChIKey: VLXOKLSYJDMYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepane
• 别名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-4-pyridin-4-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2425528
• LogD (pH = 7.4): -2.7285352
• Log P: 2.0684595
• 摩尔折射率: 111.225 cm^3
• 极化性: 42.820625 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.5
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4