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

• ChemBase编号: 443883
• 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)c2c(C)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1ccccc1C)CC
• InChI: InChI=1S/C21H29N5O2/c1-4-24(5-2)21(28)19-15-26(23-22-19)14-17-10-8-12-25(13-17)20(27)18-11-7-6-9-16(18)3/h6-7,9,11,15,17H,4-5,8,10,12-14H2,1-3H3
• InChIKey: NIDXCUJOYKWCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(2-methylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(2-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): 2.541142
• LogD (pH = 7.4): 2.5411425
• Log P: 2.5411425
• 摩尔折射率: 121.4686 cm^3
• 极化性: 40.994335 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: -4.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4