2-chloro-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 758210
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CCn2nccc2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)CCn1cccn1
• InChI: InChI=1S/C19H23ClN4O2/c20-17-7-2-1-6-16(17)19(26)21-13-15-5-3-10-23(14-15)18(25)8-12-24-11-4-9-22-24/h1-2,4,6-7,9,11,15H,3,5,8,10,12-14H2,(H,21,26)
• InChIKey: MRQSOXAURZCISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[3-(pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7467773
• LogD (pH = 7.4): 1.7469105
• Log P: 1.7469125
• 摩尔折射率: 112.3811 cm^3
• 极化性: 38.53129 Å^3
• 极化表面积: 67.23 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: 1.53
• LOG S: -3.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6