3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 385692
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CCC2CCN(Cc3onc(c3)CC)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-2-21-15-22(28-24-21)17-25-12-9-18(10-13-25)7-8-23(27)26-14-11-19-5-3-4-6-20(19)16-26/h3-6,15,18H,2,7-14,16-17H2,1H3
• InChIKey: WYUIAPWHYGYXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propan-1-one
• 别名: 2-(3-{1-[(3-ethylisoxazol-5-yl)methyl]piperidin-4-yl}propanoyl)-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): 0.48692614
• LogD (pH = 7.4): 2.2609515
• Log P: 3.142147
• 摩尔折射率: 112.2344 cm^3
• 极化性: 42.87512 Å^3
• 极化表面积: 49.58 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: 2.96
• LOG S: -4.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6