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

• ChemBase编号: 459426
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2cc(C(=O)NC(C)C)ncc2)CC1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C22H27N5O/c1-14(2)24-22(28)19-13-17(7-10-23-19)27-11-8-16(9-12-27)21-25-18-6-4-5-15(3)20(18)26-21/h4-7,10,13-14,16H,8-9,11-12H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: OTDRTFAQXFOSRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.859968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4454858
• LogD (pH = 7.4): 3.2560666
• Log P: 3.2896135
• 摩尔折射率: 111.2888 cm^3
• 极化性: 43.0081 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.94
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4