4-benzoyl-1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 341858
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-19(15-5-2-1-3-6-15)16-8-10-23(11-9-16)20(26)18-14-24(22-21-18)13-17-7-4-12-27-17/h1-3,5-6,14,16-17H,4,7-13H2
• InChIKey: BDENJCHHIWWKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzoyl-1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-benzoyl-1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: phenyl(1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.309895
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9500114
• LogD (pH = 7.4): 1.9500115
• Log P: 1.9500115
• 摩尔折射率: 112.2719 cm^3
• 极化性: 38.193466 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.34
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5