1-(2-methyloxane-2-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 580441
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(OCCCC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-21(11-5-6-14-26-21)20(25)24-12-9-17(10-13-24)19-18(15-22-23-19)16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H,22,23)
• InChIKey: SJNZHAUYRHQXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxane-2-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(2-methyloxane-2-carbonyl)-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.80261
• LogD (pH = 7.4): 2.8026757
• Log P: 2.8026764
• 摩尔折射率: 102.877 cm^3
• 极化性: 40.63412 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3