1-{3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide

• ChemBase编号: 822677
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: n1c(c(n(c1)CCCN1CC(C(=O)N)CCC1)c1cscc1)c1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C22H26N4OS/c23-22(27)18-8-4-10-25(14-18)11-5-12-26-16-24-20(17-6-2-1-3-7-17)21(26)19-9-13-28-15-19/h1-3,6-7,9,13,15-16,18H,4-5,8,10-12,14H2,(H2,23,27)
• InChIKey: HOLHWRSMMXEXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]propyl}piperidine-3-carboxamide
• 别名: 1-{3-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.61107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63497645
• LogD (pH = 7.4): 0.4521831
• Log P: 2.9598758
• 摩尔折射率: 113.7278 cm^3
• 极化性: 46.22807 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.83
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7