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

• ChemBase编号: 423171
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)Cc2onc(c2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)Cc1onc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-12-19(25-21-15)13-20(24)22-10-7-18(8-11-22)23-9-6-16-4-2-3-5-17(16)14-23/h2-5,12,18H,6-11,13-14H2,1H3
• InChIKey: WTRSNRWIFJJBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 2-{1-[(3-methyl-5-isoxazolyl)acetyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7094505
• LogD (pH = 7.4): -0.08769091
• Log P: 1.4584881
• 摩尔折射率: 98.2655 cm^3
• 极化性: 37.27526 Å^3
• 极化表面积: 49.58 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: 2.1
• LOG S: -3.47
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3