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

• ChemBase编号: 560348
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2ccc(cc2)OC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)C/C=C/c1ccc(cc1)OC)CC
• InChI: InChI=1S/C22H31N5O2/c1-4-26(5-2)22(28)21-17-27(24-23-21)19-9-7-15-25(16-19)14-6-8-18-10-12-20(29-3)13-11-18/h6,8,10-13,17,19H,4-5,7,9,14-16H2,1-3H3/b8-6+
• InChIKey: RWDBAAYCIQKIRL-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5807052
• LogD (pH = 7.4): 2.348086
• Log P: 3.0786152
• 摩尔折射率: 127.9401 cm^3
• 极化性: 43.861515 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.49
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5