N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 859232
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(NC(=O)C2(N3CCCC3)CCCC2)c2ccccc2)n(ccn1)C
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-24-16-13-22-19(24)18(17-9-3-2-4-10-17)23-20(26)21(11-5-6-12-21)25-14-7-8-15-25/h2-4,9-10,13,16,18H,5-8,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: VCLMOIVJICRPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)(phenyl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.470106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31439036
• LogD (pH = 7.4): 1.7413146
• Log P: 2.9128077
• 摩尔折射率: 102.9346 cm^3
• 极化性: 40.028465 Å^3
• 极化表面积: 50.16 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: 2.61
• LOG S: -4.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5