(1-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 726116
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CC(N2CCC(CC2)CO)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C20H27N5O2/c26-13-15-7-10-24(11-8-15)16-4-3-9-25(12-16)20(27)18-6-2-1-5-17(18)19-21-14-22-23-19/h1-2,5-6,14-16,26H,3-4,7-13H2,(H,21,22,23)
• InChIKey: YRKCJFNLCNSJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: {1'-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 9.054443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6197327
• LogD (pH = 7.4): 0.11929652
• Log P: 0.86788756
• 摩尔折射率: 116.975 cm^3
• 极化性: 40.312336 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.94
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4