N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 686912
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)NCc2ccc(N3CC(CCC3)C)cc2)[nH]nnc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C16H21N5O/c1-12-3-2-8-21(11-12)14-6-4-13(5-7-14)9-17-16(22)15-10-18-20-19-15/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: MBVXEHCNPIZORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.2543397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5278299
• LogD (pH = 7.4): 0.822224
• Log P: 1.5859745
• 摩尔折射率: 87.6098 cm^3
• 极化性: 32.000957 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.27
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4