N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 836110
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c([nH]cc1C)CN(C(=O)CN1CC(CC1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-14-10-19-17(20-14)12-21(2)18(23)13-22-9-8-16(11-22)15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-13H2,1-2H3,(H,19,20)
• InChIKey: HHHKXAKXGJMLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.999544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8245584
• LogD (pH = 7.4): 0.39370245
• Log P: 1.0236763
• 摩尔折射率: 91.2818 cm^3
• 极化性: 35.16145 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.65
• LOG S: -2.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5