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

• ChemBase编号: 845212
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: c1(scc(c1)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)C(=O)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H28N2O4S/c1-16(25)21-12-17(15-29-21)14-24-9-6-19(7-10-24)28-20-5-3-4-18(13-20)22(26)23-8-11-27-2/h3-5,12-13,15,19H,6-11,14H2,1-2H3,(H,23,26)
• InChIKey: MRNYQQDZLJVNKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6747131
• LogD (pH = 7.4): 1.9512357
• Log P: 2.0647235
• 摩尔折射率: 114.8962 cm^3
• 极化性: 43.913406 Å^3
• 极化表面积: 67.87 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: 2.19
• LOG S: -4.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8