1-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 861474
• 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)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)C(=O)N)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C14H23N5O2/c1-10-7-16-12(17-10)8-18(2)13(20)9-19-5-3-11(4-6-19)14(15)21/h7,11H,3-6,8-9H2,1-2H3,(H2,15,21)(H,16,17)
• InChIKey: XZWKGAHYGFMXOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.074134
• LogD (pH = 7.4): -1.9758328
• 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: -1.15
• LOG S: -1.67
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5