N,N-dimethyl-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 508948
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(n(cnc1)C(C)C)CN1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cncn1C(C)C)N(C)C
• InChI: InChI=1S/C14H25N5O/c1-12(2)19-11-15-9-13(19)10-17-5-7-18(8-6-17)14(20)16(3)4/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: AQHWZZYDQUTZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: 4-[(3-isopropylimidazol-4-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(1-isopropyl-1H-imidazol-5-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8249462
• LogD (pH = 7.4): -0.147338
• Log P: -0.09894676
• 摩尔折射率: 80.2885 cm^3
• 极化性: 30.463518 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.61
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3