N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 386103
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c(n(nc1C)c1ccccc1)C)NC(=O)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-20-24(21(2)30(28-20)22-9-5-3-6-10-22)27-25(32)29-16-13-26(19-31,14-17-29)15-18-33-23-11-7-4-8-12-23/h3-12,31H,13-19H2,1-2H3,(H,27,32)
• InChIKey: MATCGOGMBILLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• 别名: N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.27196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2399223
• LogD (pH = 7.4): 3.2401567
• Log P: 3.2402155
• 摩尔折射率: 131.224 cm^3
• 极化性: 50.000362 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -6.32
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7