4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 442585
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)NCc2ccc(cc2)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C19H25N5O2/c1-14-2-4-15(5-3-14)12-22-19(26)23-9-6-16(7-10-23)18-21-8-11-24(18)13-17(20)25/h2-5,8,11,16H,6-7,9-10,12-13H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: HTPZLVGPGQMUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(carbamoylmethyl)-1H-imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(carbamoylmethyl)imidazol-2-yl]-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: 4-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-N-(4-methylbenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.896268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07050834
• LogD (pH = 7.4): 0.68798274
• Log P: 0.7141025
• 摩尔折射率: 99.4817 cm^3
• 极化性: 37.90497 Å^3
• 极化表面积: 93.25 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: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5