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

• ChemBase编号: 643842
• 分子式: C26H31N3O
• 平均质量: 401.54384
• 单一同位素质量: 401.24671263
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C26H31N3O/c1-4-29-18(3)24(17(2)27-29)16-28-14-6-8-21(15-28)26(30)23-13-12-20-11-10-19-7-5-9-22(23)25(19)20/h5,7,9,12-13,21H,4,6,8,10-11,14-16H2,1-3H3
• InChIKey: LAHGGFHWALMZKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410799
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8727055
• LogD (pH = 7.4): 3.646078
• Log P: 4.566093
• 摩尔折射率: 134.7693 cm^3
• 极化性: 47.953457 Å^3
• 极化表面积: 38.13 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: 4.84
• LOG S: -5.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4