N-{[1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 469273
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1cn(cc1)CCOc1ccc(CN2CCC(CNC(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-17(25)22-14-18-6-9-23(10-7-18)15-19-2-4-20(5-3-19)26-13-12-24-11-8-21-16-24/h2-5,8,11,16,18H,6-7,9-10,12-15H2,1H3,(H,22,25)
• InChIKey: ORJBLCYETMHZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]methyl}acetamide
• 别名: N-[(1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.973997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3616714
• LogD (pH = 7.4): -0.1764271
• Log P: 1.1545234
• 摩尔折射率: 102.648 cm^3
• 极化性: 39.591377 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8