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

• ChemBase编号: 574897
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H27N3O2/c1-3-8-19-15-22(26(2)25-19)24(29)27-14-7-11-18(16-27)23(28)21-13-6-10-17-9-4-5-12-20(17)21/h4-6,9-10,12-13,15,18H,3,7-8,11,14,16H2,1-2H3
• InChIKey: HDNORBGOEUUXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.176
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8682187
• LogD (pH = 7.4): 3.8683069
• Log P: 3.868308
• 摩尔折射率: 126.0253 cm^3
• 极化性: 44.667534 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 4.09
• LOG S: -5.76
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3