{[1-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

• ChemBase编号: 717216
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nc(cn1CC1CN(Cc2c(cccc2C)C)CCC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCCN(C1)Cc1c(C)cccc1C
• InChI: InChI=1S/C19H28N6O/c1-14-5-3-6-15(2)18(14)13-24-8-4-7-16(10-24)11-25-12-17(22-23-25)9-21-19(20)26/h3,5-6,12,16H,4,7-11,13H2,1-2H3,(H3,20,21,26)
• InChIKey: NLRPCMQKQGGNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC传统名: [1-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methylurea
• 别名: N-[(1-{[1-(2,6-dimethylbenzyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.74946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4124331
• LogD (pH = 7.4): -0.1963624
• Log P: 1.9930509
• 摩尔折射率: 114.2554 cm^3
• 极化性: 39.01461 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6