1-(4-{[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 497051
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1nc(cn1CC1CCN(C(=O)C)CC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-16(26)24-10-6-17(7-11-24)12-25-15-20(21-22-25)14-23-9-8-18-4-2-3-5-19(18)13-23/h2-5,15,17H,6-14H2,1H3
• InChIKey: MOIPFAOOODANFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 2-({1-[(1-acetylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-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): -0.33536524
• LogD (pH = 7.4): 1.239912
• Log P: 1.5217615
• 摩尔折射率: 113.8014 cm^3
• 极化性: 39.06431 Å^3
• 极化表面积: 54.26 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: 0.63
• LOG S: -2.32
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4