3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 430523
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Cc1c(cnn1C)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H27N3O/c1-16-20(13-25-26(16)2)15-27-12-4-6-19(14-27)24(28)22-11-10-18-9-8-17-5-3-7-21(22)23(17)18/h3,5,7,10-11,13,19H,4,6,8-9,12,14-15H2,1-2H3
• InChIKey: NFSLTTIPGOIWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.410803
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5106297
• LogD (pH = 7.4): 3.2830575
• Log P: 4.0779147
• 摩尔折射率: 125.4292 cm^3
• 极化性: 44.34418 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4