N-[(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 400111
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(Cc2ccc(OC3CCCC3)cc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C20H30N2O2/c1-16(23)21-14-17-10-12-22(13-11-17)15-18-6-8-20(9-7-18)24-19-4-2-3-5-19/h6-9,17,19H,2-5,10-15H2,1H3,(H,21,23)
• InChIKey: RKCIKFSAUGQIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[4-(cyclopentyloxy)benzyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.972917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38204852
• LogD (pH = 7.4): 1.3391294
• Log P: 2.6022983
• 摩尔折射率: 97.1207 cm^3
• 极化性: 38.063583 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6