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

• ChemBase编号: 746051
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)OC)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1)C)OC)CC
• InChI: InChI=1S/C21H31N5O2/c1-5-25(6-2)21(27)19-15-26(23-22-19)18-8-7-11-24(14-18)13-17-9-10-20(28-4)16(3)12-17/h9-10,12,15,18H,5-8,11,13-14H2,1-4H3
• InChIKey: SUWMGOIAUCRDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(4-methoxy-3-methylbenzyl)-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): 0.4096081
• LogD (pH = 7.4): 2.1822433
• Log P: 2.982121
• 摩尔折射率: 122.6627 cm^3
• 极化性: 42.11305 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.17
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4