3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 781901
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1n[nH]c2c1CCC2
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H28N4O2/c1-15-5-2-6-16(11-15)13-25-10-4-9-21(27,20(25)26)14-22-12-19-17-7-3-8-18(17)23-24-19/h2,5-6,11,22,27H,3-4,7-10,12-14H2,1H3,(H,23,24)
• InChIKey: LKYVFCNUEVLBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449051
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.058575116
• LogD (pH = 7.4): 1.6891853
• Log P: 2.0489268
• 摩尔折射率: 106.2812 cm^3
• 极化性: 40.486538 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -4.29
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6