2-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 489593
• 分子式: C23H30N2O5S
• 平均质量: 446.5597
• 单一同位素质量: 446.18754307
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(sc2)C(=O)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1csc(c1)C(=O)C)OC
• InChI: InChI=1S/C23H30N2O5S/c1-16(26)22-12-17(15-31-22)14-25-9-6-18(7-10-25)30-21-13-19(29-3)4-5-20(21)23(27)24-8-11-28-2/h4-5,12-13,15,18H,6-11,14H2,1-3H3,(H,24,27)
• InChIKey: LNDGJOMBSPGGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 摩尔折射率: 121.3594 cm^3
• 极化性: 46.45049 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.121987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56754583
• LogD (pH = 7.4): 1.805224
• Log P: 1.9070523

Provided by Chembridge

• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.97