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

• ChemBase编号: 373175
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C26H29N3O2/c1-16-21(17(2)28-27-16)12-13-24(30)29-14-4-6-20(15-29)26(31)23-11-10-19-9-8-18-5-3-7-22(23)25(18)19/h3,5,7,10-11,20H,4,6,8-9,12-15H2,1-2H3,(H,27,28)
• InChIKey: JDECTGNEWWOJHV-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-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.162381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8635118
• LogD (pH = 7.4): 3.8668952
• Log P: 3.8669386
• 摩尔折射率: 123.7862 cm^3
• 极化性: 47.67605 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: 3.35
• LOG S: -5.87
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5