1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 835423
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(onc(c1)CC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O2/c1-2-17-12-18(23-20-17)14-21-10-6-9-16(13-21)19(22)11-15-7-4-3-5-8-15/h3-5,7-8,12,16H,2,6,9-11,13-14H2,1H3
• InChIKey: WUJUWHPMZBVUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(3-ethyl-5-isoxazolyl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401795
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4395386
• LogD (pH = 7.4): 3.0739949
• Log P: 3.4240785
• 摩尔折射率: 91.6395 cm^3
• 极化性: 35.105553 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.58
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6