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

• ChemBase编号: 596434
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C22H28N6O2/c1-26-15-11-23-21(26)20(29)18-9-13-27(14-10-18)22(30)19-16-28(25-24-19)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,11,15-16,18,20,29H,5,8-10,12-14H2,1H3
• InChIKey: ZLBUMMIQHYWTQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -5.34

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.328665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.692347
• LogD (pH = 7.4): 2.0472085
• Log P: 2.055238
• 摩尔折射率: 125.8655 cm^3
• 极化性: 43.19057 Å^3
• 极化表面积: 89.07 Å^2