N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(pyridin-4-yl)acetamide

• ChemBase编号: 369467
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(N(CC1(CO)CCCC1)C)Cc1ccncc1
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C15H22N2O2/c1-17(11-15(12-18)6-2-3-7-15)14(19)10-13-4-8-16-9-5-13/h4-5,8-9,18H,2-3,6-7,10-12H2,1H3
• InChIKey: QQDYRGPLVMVJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-(pyridin-4-yl)acetamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.070536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6873517
• LogD (pH = 7.4): 0.7989913
• Log P: 0.8006755
• 摩尔折射率: 74.1411 cm^3
• 极化性: 28.940678 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.41
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5