1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine

• ChemBase编号: 325788
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)OC)C)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H25N3O3/c1-13-10-16(27-2)7-8-17(13)20(25)15-4-3-9-24(12-15)21(26)19-11-18(22-23-19)14-5-6-14/h7-8,10-11,14-15H,3-6,9,12H2,1-2H3,(H,22,23)
• InChIKey: QPMAMFRQJFIVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• 别名: {1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.68691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7454798
• LogD (pH = 7.4): 2.7434132
• Log P: 2.7455971
• 摩尔折射率: 104.0348 cm^3
• 极化性: 38.954678 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.96
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4