N-(2-hydroxyethyl)-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 650355
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2cc(C(=O)NCCO)ncc2)CCC1
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H25N5O2/c1-14-4-2-6-17-19(14)25-20(24-17)15-5-3-10-26(13-15)16-7-8-22-18(12-16)21(28)23-9-11-27/h2,4,6-8,12,15,27H,3,5,9-11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: UVMQIBHPHNRGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-4-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.749149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.207612
• LogD (pH = 7.4): 1.9551395
• Log P: 1.9820359
• 摩尔折射率: 108.2597 cm^3
• 极化性: 41.77656 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5