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

• ChemBase编号: 848365
• 分子式: C25H34N2O3S
• 平均质量: 442.61406
• 单一同位素质量: 442.22901396
• SMILES: s1c(ccc1CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1)C1CCCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C25H34N2O3S/c1-29-22-10-4-5-11-23(22)30-18-25(28)26-15-19-7-6-14-27(16-19)17-21-12-13-24(31-21)20-8-2-3-9-20/h4-5,10-13,19-20H,2-3,6-9,14-18H2,1H3,(H,26,28)
• InChIKey: UUBWUOAYFRHAGM-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-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-({1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• 别名: N-({1-[(5-cyclopentyl-2-thienyl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.976982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3895167
• LogD (pH = 7.4): 3.0373719
• Log P: 4.521798
• 摩尔折射率: 124.9124 cm^3
• 极化性: 48.74637 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8