2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase编号: 837617
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: c1(C(=O)NC(Cc2cscc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(Cc1cscc1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H28N2O4S/c1-15(12-17-8-11-29-14-17)23-22(26)20-13-19(27-3)4-5-21(20)28-18-6-9-24(10-7-18)16(2)25/h4-5,8,11,13-15,18H,6-7,9-10,12H2,1-3H3,(H,23,26)
• InChIKey: USJDRRCLECVDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[1-methyl-2-(3-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.834764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1960714
• LogD (pH = 7.4): 2.1960711
• Log P: 2.1960714
• 摩尔折射率: 113.574 cm^3
• 极化性: 43.52185 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6