N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase编号: 362108
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C1(C(=O)NCc2n(ccn2)Cc2ccccc2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-3-23-12-7-10-20(2,16-23)19(25)22-14-18-21-11-13-24(18)15-17-8-5-4-6-9-17/h4-6,8-9,11,13H,3,7,10,12,14-16H2,1-2H3,(H,22,25)
• InChIKey: YRWUVMKDVTXNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.706513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.475544
• LogD (pH = 7.4): 0.03829163
• Log P: 2.376062
• 摩尔折射率: 100.5882 cm^3
• 极化性: 38.921265 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.69
• LOG S: -3.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6