N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 618462
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(NCC1(CCNC1)O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C14H21N3O2/c1-2-3-12-8-11(4-6-16-12)13(18)17-10-14(19)5-7-15-9-14/h4,6,8,15,19H,2-3,5,7,9-10H2,1H3,(H,17,18)
• InChIKey: XHJWPOVHEXOFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-propylpyridine-4-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.804914
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3196828
• LogD (pH = 7.4): -2.9026773
• Log P: -0.076170415
• 摩尔折射率: 73.1685 cm^3
• 极化性: 28.342215 Å^3
• 极化表面积: 74.25 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: 0.11
• LOG S: -2.52
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5