{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 715953
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C22H26N4O2S/c27-21(20-9-5-15-29-20)18-10-13-25(14-11-18)22(28)19-16-26(24-23-19)12-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,15-16,18,21,27H,4,8,10-14H2
• InChIKey: GKPLCQMJOFUZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: (1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• 极化性: 43.26505 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.816727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6375575
• LogD (pH = 7.4): 3.6375575
• Log P: 3.6375577
• 摩尔折射率: 125.5018 cm^3

Provided by Chembridge

• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.86