1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 389633
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(C(=O)NC)CN(Cc2ccc(cc2)OCCCn2cncc2)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1ccc(cc1)OCCCn1ccnc1
• InChI: InChI=1S/C20H28N4O2/c1-21-20(25)18-4-2-10-24(15-18)14-17-5-7-19(8-6-17)26-13-3-11-23-12-9-22-16-23/h5-9,12,16,18H,2-4,10-11,13-15H2,1H3,(H,21,25)
• InChIKey: FFURFFGPYDOYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-N-methylpiperidine-3-carboxamide
• 别名: 1-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.769786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.30833
• LogD (pH = 7.4): -0.20522253
• Log P: 1.3696095
• 摩尔折射率: 102.8166 cm^3
• 极化性: 39.591602 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: 0.9
• LOG S: -2.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8