3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 462301
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(noc(c1)C)C(=O)N1CCC(CCC(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-16-14-20(23-28-16)22(27)24-11-8-17(9-12-24)6-7-21(26)25-13-10-18-4-2-3-5-19(18)15-25/h2-5,14,17H,6-13,15H2,1H3
• InChIKey: KYCABWJLIROTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methyl-1,2-oxazole-3-carbonyl)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-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 2-(3-{1-[(5-methylisoxazol-3-yl)carbonyl]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): 2.332247
• LogD (pH = 7.4): 2.3322473
• Log P: 2.3322473
• 摩尔折射率: 108.2453 cm^3
• 极化性: 40.52907 Å^3
• 极化表面积: 66.65 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: 1.11
• LOG S: -2.93
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4