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

• ChemBase编号: 763625
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC)CC1)CN(CCO)C)C
• Canonical SMILES: CCCC(=O)N1CCC(CC1)c1nnc(n1C)CN(CCO)C
• InChI: InChI=1S/C16H29N5O2/c1-4-5-15(23)21-8-6-13(7-9-21)16-18-17-14(20(16)3)12-19(2)10-11-22/h13,22H,4-12H2,1-3H3
• InChIKey: PTYUWCGPJLNFGS-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]butan-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]butan-1-one
• 别名: 2-[{[5-(1-butyrylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4503676
• LogD (pH = 7.4): -0.61002684
• Log P: -0.5758492
• 摩尔折射率: 91.9538 cm^3
• 极化性: 34.607754 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.07
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7