N-({1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 634227
• 分子式: C25H34N2O2S
• 平均质量: 426.61466
• 单一同位素质量: 426.23409934
• SMILES: s1c(ccc1CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C25H34N2O2S/c1-29-22-10-8-19(9-11-22)15-25(28)26-16-20-5-4-14-27(17-20)18-23-12-13-24(30-23)21-6-2-3-7-21/h8-13,20-21H,2-7,14-18H2,1H3,(H,26,28)
• InChIKey: WZSSGCJRLAAPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-({1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• 别名: N-({1-[(5-cyclopentyl-2-thienyl)methyl]-3-piperidinyl}methyl)-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.532687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7069528
• LogD (pH = 7.4): 3.3548076
• Log P: 4.8392344
• 摩尔折射率: 123.6722 cm^3
• 极化性: 48.06612 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7