1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpentan-1-one

• ChemBase编号: 678014
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCC(C)C)C
• InChI: InChI=1S/C18H33N5O2/c1-14(2)5-6-17(25)23-9-7-15(8-10-23)18-20-19-16(22(18)4)13-21(3)11-12-24/h14-15,24H,5-13H2,1-4H3
• InChIKey: XBYLGUWNEJVWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpentan-1-one
• IUPAC传统名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpentan-1-one
• 别名: 2-[methyl({4-methyl-5-[1-(4-methylpentanoyl)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): -0.71878016
• LogD (pH = 7.4): 0.12156094
• Log P: 0.15573858
• 摩尔折射率: 101.1034 cm^3
• 极化性: 38.28169 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8