2-(hydroxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 374816
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c([nH]c2c1cc(C(=O)NCCN1CC(c3ccccc3)CCC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-15-21-24-19-9-8-17(13-20(19)25-21)22(28)23-10-12-26-11-4-7-18(14-26)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,18,27H,4,7,10-12,14-15H2,(H,23,28)(H,24,25)
• InChIKey: NXVCMKHZUYQDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.706053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6708405
• LogD (pH = 7.4): 1.1127709
• Log P: 2.0074246
• 摩尔折射率: 109.8142 cm^3
• 极化性: 43.1523 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.66
• LOG S: -3.38
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6