1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 655888
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1(c(ncc1)C)CC1CN(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)Cc1cscc1
• InChI: InChI=1S/C16H21N3OS/c1-13-17-5-7-18(13)10-15-3-2-6-19(11-15)16(20)9-14-4-8-21-12-14/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3
• InChIKey: XSZZGYIJEYAPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3-thienylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5595388
• LogD (pH = 7.4): 1.3279897
• Log P: 1.5721563
• 摩尔折射率: 84.6194 cm^3
• 极化性: 32.366817 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4