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

• ChemBase编号: 356067
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H27N3O/c1-2-27-14-12-25-22(27)16-26-13-4-6-19(15-26)24(28)21-11-10-18-9-8-17-5-3-7-20(21)23(17)18/h3,5,7,10-12,14,19H,2,4,6,8-9,13,15-16H2,1H3
• InChIKey: UGQSUYPJGFCERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.40932
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5854115
• LogD (pH = 7.4): 3.843673
• Log P: 3.985674
• 摩尔折射率: 113.3032 cm^3
• 极化性: 44.433533 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: 4.13
• LOG S: -4.08
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4