2-{[(5-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol

• ChemBase编号: 384459
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C18H32N6O/c1-22(7-8-25)12-17-20-21-18(23(17)2)13-3-5-24(6-4-13)11-16-14-9-19-10-15(14)16/h13-16,19,25H,3-12H2,1-2H3/t14-,15+,16+
• InChIKey: ARRLLANDXQZNDO-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[[(5-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593029
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -9.004605
• LogD (pH = 7.4): -6.7355523
• Log P: -1.4664067
• 摩尔折射率: 101.3681 cm^3
• 极化性: 38.58274 Å^3
• 极化表面积: 69.45 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -0.65
• 极化表面积: 69.45 Å^2
• 可自由旋转的化学键: 7