3,3-dimethyl-2-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 775759
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2C(Cc3c(C2)cccc3)(C)C)nnn(c1)CC1CNCCC1
• Canonical SMILES: O=C(N1Cc2ccccc2CC1(C)C)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C20H27N5O/c1-20(2)10-16-7-3-4-8-17(16)13-25(20)19(26)18-14-24(23-22-18)12-15-6-5-9-21-11-15/h3-4,7-8,14-15,21H,5-6,9-13H2,1-2H3
• InChIKey: DKOQJXSQBVPSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-2-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 3,3-dimethyl-2-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-1,4-dihydroisoquinoline
• 别名: 3,3-dimethyl-2-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.919535
• LogD (pH = 7.4): -0.4487293
• Log P: 2.3115017
• 摩尔折射率: 113.673 cm^3
• 极化性: 38.936916 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3