1-(carbamoylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 821385
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c([nH]cc1C)CN(C(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)CC(=O)N)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C14H23N5O2/c1-10-7-16-13(17-10)9-18(2)14(21)11-3-5-19(6-4-11)8-12(15)20/h7,11H,3-6,8-9H2,1-2H3,(H2,15,20)(H,16,17)
• InChIKey: PTEIZAXIJQSIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.996401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9739804
• LogD (pH = 7.4): -1.8581674
• Log P: -1.61473
• 摩尔折射率: 79.3783 cm^3
• 极化性: 30.56964 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.41
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5