1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 790412
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(noc(c1)C)C1N(C(=O)CN2CCC(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-14-19(22-26-16)20-8-5-11-24(20)21(25)15-23-12-9-18(10-13-23)17-6-3-2-4-7-17/h2-4,6-7,14,18,20H,5,8-13,15H2,1H3
• InChIKey: HGAMMIHKOBMOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 1-{2-[2-(5-methyl-3-isoxazolyl)-1-pyrrolidinyl]-2-oxoethyl}-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44909802
• LogD (pH = 7.4): 2.134501
• Log P: 2.5675569
• 摩尔折射率: 102.4423 cm^3
• 极化性: 39.122025 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.86
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4