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

• ChemBase编号: 824764
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)Cc1cscc1
• InChI: InChI=1S/C20H22N4OS/c25-19(12-16-6-11-26-15-16)23-9-3-4-17(13-23)20-22-8-10-24(20)14-18-5-1-2-7-21-18/h1-2,5-8,10-11,15,17H,3-4,9,12-14H2
• InChIKey: PAXKBRWCPLLUBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5338398
• LogD (pH = 7.4): 2.2466614
• Log P: 2.2739985
• 摩尔折射率: 101.9549 cm^3
• 极化性: 39.213524 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.59
• LOG S: -1.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5