1-[(1-{[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepane

• ChemBase编号: 838651
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1nc(cn1CC1CCN(c2ncccn2)CC1)CN1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)Cc1nnn(c1)CC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H28N8/c1-6-20-18(21-7-1)25-10-3-16(4-11-25)13-26-15-17(22-23-26)14-24-9-2-5-19-8-12-24/h1,6-7,15-16,19H,2-5,8-14H2
• InChIKey: AUYLCVXNBVKTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(1-{[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-({1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7085989
• LogD (pH = 7.4): -1.8141853
• Log P: 0.7009328
• 摩尔折射率: 114.3376 cm^3
• 极化性: 38.81921 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.34
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5