1-acetyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 861728
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H24N4O2/c1-13(21)20-7-2-14(3-8-20)15(22)18-10-16(4-5-16)11-19-9-6-17-12-19/h6,9,12,14H,2-5,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: QPIMPUUZUAKLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide
• 别名: 1-acetyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.621861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1505972
• LogD (pH = 7.4): -0.68634695
• Log P: -0.6182562
• 摩尔折射率: 83.1231 cm^3
• 极化性: 32.065693 Å^3
• 极化表面积: 67.23 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: -0.81
• LOG S: -2.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5