(3R,4R)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 703306
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H35N5O2/c1-3-20-17-22(26(2)25-20)24(31)29-12-10-21(23(30)18-29)28-15-13-27(14-16-28)11-9-19-7-5-4-6-8-19/h4-8,17,21,23,30H,3,9-16,18H2,1-2H3/t21-,23-/m1/s1
• InChIKey: BMILQQQXYWTHAY-FYYLOGMGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-ethyl-2-methylpyrazole-3-carbonyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1944876
• LogD (pH = 7.4): 0.56454915
• Log P: 1.6477708
• 摩尔折射率: 134.895 cm^3
• 极化性: 47.33009 Å^3
• 极化表面积: 64.84 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.41
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5