N-[2-(2-chlorophenyl)ethyl]-4-[(2-hydroxypropyl)amino]pyridine-2-carboxamide

• ChemBase编号: 720485
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: C(=O)(c1cc(NCC(O)C)ccn1)NCCc1c(Cl)cccc1
• Canonical SMILES: CC(CNc1ccnc(c1)C(=O)NCCc1ccccc1Cl)O
• InChI: InChI=1S/C17H20ClN3O2/c1-12(22)11-21-14-7-9-19-16(10-14)17(23)20-8-6-13-4-2-3-5-15(13)18/h2-5,7,9-10,12,22H,6,8,11H2,1H3,(H,19,21)(H,20,23)
• InChIKey: NKHPOJZJMOXSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-4-[(2-hydroxypropyl)amino]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-4-[(2-hydroxypropyl)amino]pyridine-2-carboxamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-4-[(2-hydroxypropyl)amino]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.51608
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9533335
• LogD (pH = 7.4): 2.0310736
• Log P: 2.0321703
• 摩尔折射率: 92.5815 cm^3
• 极化性: 34.705975 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.67
• LOG S: -3.91
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7