3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 316156
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)Cc1cc[nH]n1
• InChI: InChI=1S/C22H23N3O/c26-22(17-4-2-12-25(13-17)14-18-10-11-23-24-18)20-9-8-16-7-6-15-3-1-5-19(20)21(15)16/h1,3,5,8-11,17H,2,4,6-7,12-14H2,(H,23,24)
• InChIKey: QZOZBTIIXXRETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 14.18835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2496827
• LogD (pH = 7.4): 3.6662326
• Log P: 3.8361492
• 摩尔折射率: 104.5413 cm^3
• 极化性: 40.817963 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4