1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 627732
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1C)CN1CCN(C(=O)C(N2Cc3c(CC2)cccc3)C)CC1
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(25-8-7-17-5-3-4-6-18(17)13-25)20(26)24-11-9-23(10-12-24)14-19-21-16(2)27-22-19/h3-6,15H,7-14H2,1-2H3
• InChIKey: IRGTUMYEGGXKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 2-(1-methyl-2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33417696
• LogD (pH = 7.4): 1.3366495
• Log P: 1.7170094
• 摩尔折射率: 105.3346 cm^3
• 极化性: 39.778805 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4