N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 753400
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(c[nH]c1)CCNC(=O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H24N4O/c23-18(20-9-8-17-11-19-14-21-17)13-22-10-4-7-16(12-22)15-5-2-1-3-6-15/h1-3,5-6,11,14,16H,4,7-10,12-13H2,(H,19,21)(H,20,23)
• InChIKey: JIMLDKULFSNGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.100625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5581582
• LogD (pH = 7.4): 0.79083127
• Log P: 1.3585169
• 摩尔折射率: 91.2448 cm^3
• 极化性: 35.23893 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6