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

• ChemBase编号: 549531
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nnn(c1)C1CN(Cc2c(C)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1C)CC
• InChI: InChI=1S/C20H29N5O/c1-4-24(5-2)20(26)19-15-25(22-21-19)18-11-8-12-23(14-18)13-17-10-7-6-9-16(17)3/h6-7,9-10,15,18H,4-5,8,11-14H2,1-3H3
• InChIKey: ROCJBMPVFYSCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(2-methylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(2-methylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(2-methylbenzyl)-3-piperidinyl]-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): 0.15494107
• LogD (pH = 7.4): 1.8759413
• Log P: 3.1397922
• 摩尔折射率: 116.1995 cm^3
• 极化性: 39.590687 Å^3
• 极化表面积: 54.26 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: 3.55
• LOG S: -2.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4