3-(1H-imidazol-1-ylmethyl)-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 708240
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1)Nc1cccc(c1)c1[nH]cnc1
• InChI: InChI=1S/C19H22N6O/c26-19(23-17-5-1-4-16(9-17)18-10-21-13-22-18)25-7-2-3-15(12-25)11-24-8-6-20-14-24/h1,4-6,8-10,13-15H,2-3,7,11-12H2,(H,21,22)(H,23,26)
• InChIKey: BJEVKVSAEDQXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-N-[3-(3H-imidazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-(1H-imidazol-1-ylmethyl)-N-[3-(1H-imidazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.22812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15290873
• LogD (pH = 7.4): 1.076521
• Log P: 1.1907653
• 摩尔折射率: 101.4513 cm^3
• 极化性: 38.984264 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4