N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,5-trimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 425539
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(n(c1C)C)C)Cc1ccncc1
• InChI: InChI=1S/C23H34N4O2/c1-18-15-22(19(2)25(18)3)23(28)27(16-20-5-9-24-10-6-20)17-21-7-11-26(12-8-21)13-14-29-4/h5-6,9-10,15,21H,7-8,11-14,16-17H2,1-4H3
• InChIKey: LGLZINULPYSQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,5-trimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,5-trimethyl-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,5-trimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2942116
• LogD (pH = 7.4): 0.47848803
• Log P: 1.9211531
• 摩尔折射率: 118.653 cm^3
• 极化性: 44.75731 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.24
• LOG S: -1.86
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8