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

• ChemBase编号: 770259
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: n1c(noc1CN1CCC(N2Cc3c(CC2)cccc3)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O/c24-20-7-3-6-18(14-20)23-25-22(29-26-23)16-27-11-9-21(10-12-27)28-13-8-17-4-1-2-5-19(17)15-28/h1-7,14,21H,8-13,15-16H2
• InChIKey: SCRKPVQRMHCKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-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): 0.9891348
• LogD (pH = 7.4): 3.4834347
• Log P: 4.603422
• 摩尔折射率: 128.133 cm^3
• 极化性: 45.261715 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.76
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4