N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 521099
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c2c(CNC(=O)CCC3N(C)CCCC3)cccc2)cncc1
• Canonical SMILES: O=C(NCc1ccccc1n1cncc1)CCC1CCCCN1C
• InChI: InChI=1S/C19H26N4O/c1-22-12-5-4-7-17(22)9-10-19(24)21-14-16-6-2-3-8-18(16)23-13-11-20-15-23/h2-3,6,8,11,13,15,17H,4-5,7,9-10,12,14H2,1H3,(H,21,24)
• InChIKey: ZOVITEIWTPXHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.811915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8541868
• LogD (pH = 7.4): -0.13458307
• Log P: 2.008331
• 摩尔折射率: 106.6192 cm^3
• 极化性: 37.845734 Å^3
• 极化表面积: 50.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.17
• 极化表面积: 50.16 Å^2