1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase编号: 853875
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C26H33N3O2/c1-17(2)29-19(4)25(18(3)27-29)16-28-12-6-7-23(15-28)26(30)22-9-8-21-14-24(31-5)11-10-20(21)13-22/h8-11,13-14,17,23H,6-7,12,15-16H2,1-5H3
• InChIKey: VSEUWCKCOKGWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• 别名: {1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.421087
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7437869
• LogD (pH = 7.4): 3.5132668
• Log P: 4.26188
• 摩尔折射率: 137.3711 cm^3
• 极化性: 49.4937 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4