1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 689277
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cscc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)Cc1cscc1
• InChI: InChI=1S/C20H22N4OS/c25-19(13-17-5-12-26-15-17)23-9-3-18(4-10-23)20-22-8-11-24(20)14-16-1-6-21-7-2-16/h1-2,5-8,11-12,15,18H,3-4,9-10,13-14H2
• InChIKey: GWEWSCDTABFICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 4-({2-[1-(3-thienylacetyl)-4-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): 1.1069406
• LogD (pH = 7.4): 2.003332
• Log P: 2.0366192
• 摩尔折射率: 102.6311 cm^3
• 极化性: 39.21113 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: 1.54
• LOG S: -1.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5