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

• ChemBase编号: 454189
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1nc(cn1CC1CCN(C(=O)NCCc2ccccc2)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c1-26-15-18-14-24(22-21-18)13-17-8-11-23(12-9-17)19(25)20-10-7-16-5-3-2-4-6-16/h2-6,14,17H,7-13,15H2,1H3,(H,20,25)
• InChIKey: DIGOVMPOQOOJBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5950435
• LogD (pH = 7.4): 1.5950447
• Log P: 1.5950447
• 摩尔折射率: 111.8446 cm^3
• 极化性: 38.34384 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7