2-(5-acetylthiophen-3-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 769456
• 分子式: C24H36N2O3S
• 平均质量: 432.61924
• 单一同位素质量: 432.24466402
• SMILES: c1(scc(c1)CC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1)C(=O)C
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C24H36N2O3S/c1-18(27)23-13-20(17-30-23)14-24(28)26(16-22-7-4-12-29-22)15-19-8-10-25(11-9-19)21-5-2-3-6-21/h13,17,19,21-22H,2-12,14-16H2,1H3
• InChIKey: IHHAQDLPSUKDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.921628
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4719329
• LogD (pH = 7.4): 0.48205128
• Log P: 2.9826303
• 摩尔折射率: 121.2109 cm^3
• 极化性: 47.124165 Å^3
• 极化表面积: 49.85 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: 2.98
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8