1-benzyl-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 360500
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1nnn(c1C)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N5O/c1-15-18(20-21-24(15)14-16-8-5-4-6-9-16)19(25)23(3)13-17-10-7-11-22(2)12-17/h4-6,8-9,17H,7,10-14H2,1-3H3
• InChIKey: BDHGSSOSHDCGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-benzyl-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9315627
• LogD (pH = 7.4): 0.7430443
• Log P: 2.1570709
• 摩尔折射率: 111.7508 cm^3
• 极化性: 37.748962 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.45
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5