3-hydroxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 535276
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCO)CCC1)C
• Canonical SMILES: OCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-20-15(13-21-8-3-2-4-9-21)18-19-17(20)14-6-5-10-22(12-14)16(24)7-11-23/h14,23H,2-13H2,1H3
• InChIKey: PKAANOMSLLBDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0153124
• LogD (pH = 7.4): -0.7233384
• Log P: -0.6048134
• 摩尔折射率: 94.8232 cm^3
• 极化性: 35.723118 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.22
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5