2-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 774780
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H26N4O/c1-22-9-7-14(8-10-22)11-18-20-19(24-21-18)17-12-15-5-3-4-6-16(15)13-23(17)2/h3-6,14,17H,7-13H2,1-2H3
• InChIKey: LEDUSGXRYHDYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1858292
• LogD (pH = 7.4): 1.4508384
• Log P: 2.952137
• 摩尔折射率: 97.1371 cm^3
• 极化性: 36.719227 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.54
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3