(1-{[1-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 373084
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1nc(cn1CC1CCN(C(=O)C2N(Cc3c(C2)cccc3)CC)CC1)CN
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1CCC(CC1)Cn1nnc(c1)CN
• InChI: InChI=1S/C21H30N6O/c1-2-25-14-18-6-4-3-5-17(18)11-20(25)21(28)26-9-7-16(8-10-26)13-27-15-19(12-22)23-24-27/h3-6,15-16,20H,2,7-14,22H2,1H3
• InChIKey: LYZOPCVCCBBGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{[1-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-[1-({1-[(2-ethyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4012108
• LogD (pH = 7.4): -0.09434493
• Log P: 1.1663959
• 摩尔折射率: 121.655 cm^3
• 极化性: 42.50886 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.55
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5