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

• ChemBase编号: 502612
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc(ccc2)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1cccc(c1)C)CC
• InChI: InChI=1S/C21H29N5O2/c1-4-24(5-2)21(28)19-15-26(23-22-19)14-17-9-7-11-25(13-17)20(27)18-10-6-8-16(3)12-18/h6,8,10,12,15,17H,4-5,7,9,11,13-14H2,1-3H3
• InChIKey: OCDJLJLYGWGQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(3-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(3-methylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(3-methylbenzoyl)-3-piperidinyl]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): 2.5411422
• LogD (pH = 7.4): 2.5411425
• Log P: 2.5411425
• 摩尔折射率: 121.4686 cm^3
• 极化性: 40.993454 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.33
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4