3-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}isoquinoline

• ChemBase编号: 594658
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1nc(cn1CC1CN(C(=O)c2ncc3c(c2)cccc3)CCC1)C(C)(C)C
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-22(2,3)20-15-27(25-24-20)14-16-7-6-10-26(13-16)21(28)19-11-17-8-4-5-9-18(17)12-23-19/h4-5,8-9,11-12,15-16H,6-7,10,13-14H2,1-3H3
• InChIKey: BFVCWMAFYDBFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}isoquinoline
• IUPAC传统名: 3-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}isoquinoline
• 别名: 3-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7187998
• LogD (pH = 7.4): 3.7188234
• Log P: 3.7188237
• 摩尔折射率: 120.6456 cm^3
• 极化性: 42.916424 Å^3
• 极化表面积: 63.91 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: 2.23
• LOG S: -3.86
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8