N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 687312
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(cc1)C1CNCCC1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O2/c1-22-10-9-21-18(22)14-23(11-12-24)19(25)16-6-4-15(5-7-16)17-3-2-8-20-13-17/h4-7,9-10,17,20,24H,2-3,8,11-14H2,1H3
• InChIKey: FHWOFIMFJAQYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.572784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0997548
• LogD (pH = 7.4): -1.8564284
• Log P: 0.6670005
• 摩尔折射率: 98.3572 cm^3
• 极化性: 37.39856 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.2
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6