1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 401168
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)C2CN(Cc3ccc(n4cncc4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H23N5O/c1-23-11-9-22-20(23)19(26)17-3-2-10-24(14-17)13-16-4-6-18(7-5-16)25-12-8-21-15-25/h4-9,11-12,15,17H,2-3,10,13-14H2,1H3
• InChIKey: PIKUKRIKUXOGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{[4-(imidazol-1-yl)phenyl]methyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[4-(1H-imidazol-1-yl)benzyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9525669
• LogD (pH = 7.4): 1.2476728
• Log P: 2.143815
• 摩尔折射率: 111.9228 cm^3
• 极化性: 39.335026 Å^3
• 极化表面积: 55.95 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.06
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5