(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 654615
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ccc(n2ncnc2)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C18H26N6O/c1-21-6-8-23(9-7-21)17-11-22(12-18(17)25)10-15-2-4-16(5-3-15)24-14-19-13-20-24/h2-5,13-14,17-18,25H,6-12H2,1H3/t17-,18-/m0/s1
• InChIKey: PHGNPGYHZPOEBE-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5220733
• LogD (pH = 7.4): -1.2960052
• Log P: 0.43761274
• 摩尔折射率: 99.8694 cm^3
• 极化性: 38.676823 Å^3
• 极化表面积: 60.66 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -0.95
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 4