1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}piperidin-2-one

• ChemBase编号: 509665
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN(Cc1cc(n2nccc2)ccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-23(14-18-5-2-6-19(13-18)25-12-4-10-22-25)16-21(27)9-3-11-24(20(21)26)15-17-7-8-17/h2,4-6,10,12-13,17,27H,3,7-9,11,14-16H2,1H3
• InChIKey: WNCXSZVNJGMFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]methyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-({methyl[3-(1H-pyrazol-1-yl)benzyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.445426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3081826
• LogD (pH = 7.4): 0.2754354
• Log P: 1.9030409
• 摩尔折射率: 106.1479 cm^3
• 极化性: 41.397297 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.07
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7