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

• ChemBase编号: 669260
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc3)cccc4)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C23H23N3O2/c27-22(18-10-7-15-4-1-2-5-17(15)12-18)19-6-3-11-26(14-19)23(28)21-13-20(24-25-21)16-8-9-16/h1-2,4-5,7,10,12-13,16,19H,3,6,8-9,11,14H2,(H,24,25)
• InChIKey: QVCBFUBWNXPHCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3792064
• LogD (pH = 7.4): 3.3771398
• Log P: 3.3793237
• 摩尔折射率: 108.9806 cm^3
• 极化性: 42.168545 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.0
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4