N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 394464
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(n(c(cc1)C)C)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc(n1C)C
• InChI: InChI=1S/C15H25N3O2/c1-12-5-6-14(17(12)2)15(20)16-7-9-18-8-3-4-13(10-18)11-19/h5-6,13,19H,3-4,7-11H2,1-2H3,(H,16,20)
• InChIKey: ZJIBQDLDDOMKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethylpyrrole-2-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3250065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2620897
• LogD (pH = 7.4): -0.48949456
• Log P: 0.30954638
• 摩尔折射率: 81.1784 cm^3
• 极化性: 30.551033 Å^3
• 极化表面积: 57.5 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: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.86
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5