4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-[(2R)-oxolane-2-carbonyl]piperidine

• ChemBase编号: 324656
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(C(=O)[C@@H]2OCCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C19H24N4O2/c1-14-4-6-15(7-5-14)17-13-23(21-20-17)16-8-10-22(11-9-16)19(24)18-3-2-12-25-18/h4-7,13,16,18H,2-3,8-12H2,1H3/t18-/m1/s1
• InChIKey: GDBHBKOFYJIRCK-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-[(2R)-oxolane-2-carbonyl]piperidine
• IUPAC传统名: 4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]-1-[(2R)-oxolane-2-carbonyl]piperidine
• 别名: 4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-[(2R)-tetrahydro-2-furanylcarbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.952232
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2640588
• LogD (pH = 7.4): 2.2640598
• Log P: 2.2640598
• 摩尔折射率: 106.5858 cm^3
• 极化性: 37.832367 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.08
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3