1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(naphthalene-2-carbonyl)piperidine

• ChemBase编号: 373457
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H23N3O2/c1-15-12-20(24(2)23-15)22(27)25-11-5-8-19(14-25)21(26)18-10-9-16-6-3-4-7-17(16)13-18/h3-4,6-7,9-10,12-13,19H,5,8,11,14H2,1-2H3
• InChIKey: LATGVSZLTAGFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(naphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-3-(naphthalene-2-carbonyl)piperidine
• 别名: {1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.31348
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7230833
• LogD (pH = 7.4): 2.723202
• Log P: 2.7232034
• 摩尔折射率: 116.7974 cm^3
• 极化性: 40.97651 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -5.38
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3