N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 823264
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCCN1C(CO)CCCC1)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-22-18(16-7-3-2-4-8-16)10-11-19(22)20(25)21-12-14-23-13-6-5-9-17(23)15-24/h2-4,7-8,10-11,17,24H,5-6,9,12-15H2,1H3,(H,21,25)
• InChIKey: QNOGBAAZLJOMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-5-phenylpyrrole-2-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.027393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4394587
• LogD (pH = 7.4): 1.3295738
• Log P: 2.0770257
• 摩尔折射率: 100.7034 cm^3
• 极化性: 39.737408 Å^3
• 极化表面积: 57.5 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.32
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6