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

• ChemBase编号: 414790
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H29N3O/c1-3-28-16-21(17(2)26-28)15-27-13-5-7-20(14-27)25(29)23-12-11-19-10-9-18-6-4-8-22(23)24(18)19/h4,6,8,11-12,16,20H,3,5,7,9-10,13-15H2,1-2H3
• InChIKey: BYDXKZTZWZRTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(1-ethyl-3-methyl-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): 1.8784426
• LogD (pH = 7.4): 3.644967
• Log P: 4.3665314
• 摩尔折射率: 129.6196 cm^3
• 极化性: 46.188835 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: 4.62
• LOG S: -4.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4