N-benzyl-2-{3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}acetamide

• ChemBase编号: 572134
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(CC(=O)NCc2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1nccn1CC(=O)N)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c20-17(25)13-24-10-8-21-19(24)16-7-4-9-23(12-16)14-18(26)22-11-15-5-2-1-3-6-15/h1-3,5-6,8,10,16H,4,7,9,11-14H2,(H2,20,25)(H,22,26)
• InChIKey: NSGFOKLRKKYEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-benzyl-2-{3-[1-(carbamoylmethyl)imidazol-2-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-benzylacetamide

理论计算性质

JChem

• Acid pKa: 15.087757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2479584
• LogD (pH = 7.4): -0.19609499
• Log P: 0.13428044
• 摩尔折射率: 99.2454 cm^3
• 极化性: 38.290096 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.34
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7