N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 658124
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2CCN(CC2)CCOC)c([nH]cc1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc[nH]c1C)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O2/c1-17-20(5-10-23-17)21(26)25(15-18-3-8-22-9-4-18)16-19-6-11-24(12-7-19)13-14-27-2/h3-5,8-10,19,23H,6-7,11-16H2,1-2H3
• InChIKey: TURGNAFBNGPZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.01206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.717449
• LogD (pH = 7.4): 0.055250637
• Log P: 1.4979157
• 摩尔折射率: 108.6066 cm^3
• 极化性: 41.233597 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.19
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8