1-(5-methyl-1H-pyrazole-3-carbonyl)-3-(naphthalene-1-carbonyl)piperidine

• ChemBase编号: 494158
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H21N3O2/c1-14-12-19(23-22-14)21(26)24-11-5-8-16(13-24)20(25)18-10-4-7-15-6-2-3-9-17(15)18/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,22,23)
• InChIKey: VBXNGFARPUPXHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.902251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1335607
• LogD (pH = 7.4): 3.1334345
• Log P: 3.1335678
• 摩尔折射率: 101.8901 cm^3
• 极化性: 39.220676 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.76
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3