N-cyclohexyl-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 315381
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCC2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-24-13-16-12-22(20-19-16)11-14-7-9-21(10-8-14)17(23)18-15-5-3-2-4-6-15/h12,14-15H,2-11,13H2,1H3,(H,18,23)
• InChIKey: GWWMYUKLCPNRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9604645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3811792
• LogD (pH = 7.4): 1.3811809
• Log P: 1.3811809
• 摩尔折射率: 103.4912 cm^3
• 极化性: 35.40915 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.8
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5