2-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 565205
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-2-6-20-19(13-22-26-20)21(25)24-11-5-9-18(15-24)23-12-10-16-7-3-4-8-17(16)14-23/h3-4,7-8,13,18H,2,5-6,9-12,14-15H2,1H3
• InChIKey: NBXPHIKUHRZTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(5-propyl-4-isoxazolyl)carbonyl]-3-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): 0.72849363
• LogD (pH = 7.4): 2.469361
• Log P: 3.0510068
• 摩尔折射率: 103.799 cm^3
• 极化性: 38.909992 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: 2.11
• LOG S: -3.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4