3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 748221
• 分子式: C23H24N2OS
• 平均质量: 376.51446
• 单一同位素质量: 376.1609344
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2sc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H24N2OS/c1-15-24-12-19(27-15)14-25-11-3-5-18(13-25)23(26)21-10-9-17-8-7-16-4-2-6-20(21)22(16)17/h2,4,6,9-10,12,18H,3,5,7-8,11,13-14H2,1H3
• InChIKey: VABAEDOLIMDCMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9673492
• LogD (pH = 7.4): 3.7218943
• Log P: 4.3647904
• 摩尔折射率: 110.8093 cm^3
• 极化性: 43.523357 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 4.6
• LOG S: -4.25
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4