4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-methyl-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 624137
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC2CCC2)CC1)N(c1ccccc1)C
• Canonical SMILES: O=C(N(c1ccccc1)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O/c1-23(19-8-3-2-4-9-19)21(26)24-13-10-18(11-14-24)20-22-12-15-25(20)16-17-6-5-7-17/h2-4,8-9,12,15,17-18H,5-7,10-11,13-14,16H2,1H3
• InChIKey: WWRPXAYBZQFEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-methyl-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-N-methyl-N-phenylpiperidine-1-carboxamide
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-methyl-N-phenyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2315958
• LogD (pH = 7.4): 2.8814301
• Log P: 2.9119477
• 摩尔折射率: 103.1384 cm^3
• 极化性: 39.627014 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4