N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 409868
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(C1(Nc2ccc(cc2)C)CCCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C18H24N4O/c1-14-5-7-15(8-6-14)21-18(9-3-4-10-18)17(23)22(2)13-16-19-11-12-20-16/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3,(H,19,20)
• InChIKey: PBWPGNICZYMYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.607348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7084354
• LogD (pH = 7.4): 2.3151226
• Log P: 2.3398566
• 摩尔折射率: 92.3406 cm^3
• 极化性: 34.850464 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.86
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5