N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 820874
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-12-16(18(25)22-21-12)9-17(24)20-15-3-2-8-23(11-15)10-13-4-6-14(19)7-5-13/h4-7,15H,2-3,8-11H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: NCBNFPYOJBTCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.005491
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6157732
• LogD (pH = 7.4): 0.80259633
• Log P: 0.76065755
• 摩尔折射率: 109.4508 cm^3
• 极化性: 37.690147 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5