1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 530912
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1cn[nH]c1
• InChI: InChI=1S/C24H25N3O2/c28-22(11-6-16-13-25-26-14-16)27-12-2-4-19(15-27)24(29)21-10-9-18-8-7-17-3-1-5-20(21)23(17)18/h1,3,5,9-10,13-14,19H,2,4,6-8,11-12,15H2,(H,25,26)
• InChIKey: JEBBAQYDVRKLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.305701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5358644
• LogD (pH = 7.4): 3.5360053
• Log P: 3.5360072
• 摩尔折射率: 114.045 cm^3
• 极化性: 44.14909 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.79
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5