4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 488529
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nnn(c1)C1CCN(C(=O)NCc2cc(OC)ccc2)CC1)C(O)(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H27N5O3/c1-19(2,26)17-13-24(22-21-17)15-7-9-23(10-8-15)18(25)20-12-14-5-4-6-16(11-14)27-3/h4-6,11,13,15,26H,7-10,12H2,1-3H3,(H,20,25)
• InChIKey: FNSWNOYYEQUKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
• 别名: 4-[4-(1-hydroxy-1-methylethyl)-1H-1,2,3-triazol-1-yl]-N-(3-methoxybenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.625529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0465143
• LogD (pH = 7.4): 1.0465149
• Log P: 1.0465151
• 摩尔折射率: 113.1908 cm^3
• 极化性: 39.044994 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.41
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5