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

• ChemBase编号: 780215
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C23H27N3O2/c1-16-21(13-25(2)24-16)15-26-10-4-5-20(14-26)23(27)19-7-6-18-12-22(28-3)9-8-17(18)11-19/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3
• InChIKey: XAXISMZPVMYZGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.42109
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8845844
• LogD (pH = 7.4): 2.6403642
• Log P: 3.2889354
• 摩尔折射率: 123.054 cm^3
• 极化性: 44.038048 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.79
• LOG S: -3.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4