N-[(2-chlorophenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 403383
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C20H25ClN4O2/c1-14-11-18(24-23-14)20(27)25-10-4-5-15(13-25)8-9-19(26)22-12-16-6-2-3-7-17(16)21/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: HLLIBZVWPRFRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.6903126
• LogD (pH = 7.4): 2.690187
• Log P: 2.6903195
• 摩尔折射率: 107.0122 cm^3
• 极化性: 40.283054 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.904128
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.29
• LOG S: -5.84
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3