2-chloro-N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 769082
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N1(C(=O)C2=CCCC2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O2/c20-17-10-4-3-9-16(17)18(23)21-12-14-6-5-11-22(13-14)19(24)15-7-1-2-8-15/h3-4,7,9-10,14H,1-2,5-6,8,11-13H2,(H,21,23)
• InChIKey: VELWJHCQYNQUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-chloro-N-{[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9267838
• LogD (pH = 7.4): 2.9267857
• Log P: 2.926786
• 摩尔折射率: 96.7565 cm^3
• 极化性: 36.659737 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4