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

• ChemBase编号: 666580
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2c(OC)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1OC)CC
• InChI: InChI=1S/C20H29N5O2/c1-4-24(5-2)20(26)18-15-25(22-21-18)17-10-8-12-23(14-17)13-16-9-6-7-11-19(16)27-3/h6-7,9,11,15,17H,4-5,8,10,12-14H2,1-3H3
• InChIKey: OLWOZVLQVUOYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(2-methoxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(2-methoxybenzyl)-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): 0.13364632
• LogD (pH = 7.4): 1.8770579
• Log P: 2.4686997
• 摩尔折射率: 117.6215 cm^3
• 极化性: 40.349373 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: 3.02
• LOG S: -2.55
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4