N-benzyl-N-ethyl-4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 409858
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1cc(N2CCC(CC2)(O)CO)ccn1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1nccc(c1)N1CCC(CC1)(O)CO)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-2-23(15-17-6-4-3-5-7-17)20(26)19-14-18(8-11-22-19)24-12-9-21(27,16-25)10-13-24/h3-8,11,14,25,27H,2,9-10,12-13,15-16H2,1H3
• InChIKey: JHRFXHHTQDZBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-ethyl-4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboxamide
• 别名: N-benzyl-N-ethyl-4-[4-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.806668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1229485
• LogD (pH = 7.4): 1.1796896
• Log P: 1.1804674
• 摩尔折射率: 106.0969 cm^3
• 极化性: 40.082233 Å^3
• 极化表面积: 76.9 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: 0.96
• LOG S: -2.71
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6