(1S,4R)-2-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 489404
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: c1(nc(nn1CCCC)CC1CCN(CC1)C)CN1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: CCCCn1nc(nc1CN1C[C@H]2C[C@@H]1CC2)CC1CCN(CC1)C
• InChI: InChI=1S/C20H35N5/c1-3-4-9-25-20(15-24-14-17-5-6-18(24)12-17)21-19(22-25)13-16-7-10-23(2)11-8-16/h16-18H,3-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: LFOSGXITFVMFAA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4R)-2-({2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}methyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4R*)-2-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0020273
• LogD (pH = 7.4): 1.1862419
• Log P: 2.931453
• 摩尔折射率: 115.3568 cm^3
• 极化性: 40.11054 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.45
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7