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

• ChemBase编号: 584426
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C23H37N3O4/c1-16-21(17(2)24-22(16)18(3)27)23(28)26(15-20-6-5-12-30-20)14-19-7-9-25(10-8-19)11-13-29-4/h19-20,24H,5-15H2,1-4H3
• InChIKey: IKKLFOUOEHLGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,4-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,4-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2,4-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.466252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.70499
• LogD (pH = 7.4): -0.040274825
• Log P: 1.4007741
• 摩尔折射率: 119.7271 cm^3
• 极化性: 45.39162 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.27
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 8