2-[methyl({4-methyl-5-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 757979
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1(C)CC1)C
• InChI: InChI=1S/C17H29N5O2/c1-17(6-7-17)16(24)22-8-4-13(5-9-22)15-19-18-14(21(15)3)12-20(2)10-11-23/h13,23H,4-12H2,1-3H3
• InChIKey: KEOZZBXNZPFIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(1-methylcyclopropyl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2596623
• LogD (pH = 7.4): -0.41932082
• Log P: -0.3851432
• 摩尔折射率: 94.6261 cm^3
• 极化性: 35.723194 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.03
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6