N,N-diethyl-1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 542398
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)C1CN(C/C(=C/c2ccccc2)/C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)C/C(=C/c1ccccc1)/C)CC
• InChI: InChI=1S/C22H31N5O/c1-4-26(5-2)22(28)21-17-27(24-23-21)20-12-9-13-25(16-20)15-18(3)14-19-10-7-6-8-11-19/h6-8,10-11,14,17,20H,4-5,9,12-13,15-16H2,1-3H3/b18-14+
• InChIKey: UIJIIFMVLVYGKB-NBVRZTHBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-3-piperidinyl}-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): 0.6624979
• LogD (pH = 7.4): 2.4240503
• Log P: 3.4796479
• 摩尔折射率: 125.7589 cm^3
• 极化性: 43.187733 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5