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

• ChemBase编号: 397093
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCc1cscc1
• InChI: InChI=1S/C21H24N4OS/c26-20(7-6-17-8-13-27-16-17)24-11-3-4-18(14-24)21-23-10-12-25(21)15-19-5-1-2-9-22-19/h1-2,5,8-10,12-13,16,18H,3-4,6-7,11,14-15H2
• InChIKey: DNDRNGFWJJFIPZ-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}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 2-[(2-{1-[3-(3-thienyl)propanoyl]piperidin-3-yl}-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): 1.9784085
• LogD (pH = 7.4): 2.69123
• Log P: 2.7185671
• 摩尔折射率: 106.5559 cm^3
• 极化性: 41.054153 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.47
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6