1-{4-[4-({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase编号: 371876
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4ccc(n5nccc5)cc4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H33N5O2/c33-26-3-1-15-31(20-26)27(34)22-6-10-24(11-7-22)30-17-12-23(13-18-30)28-19-21-4-8-25(9-5-21)32-16-2-14-29-32/h2,4-11,14,16,23,26,28,33H,1,3,12-13,15,17-20H2
• InChIKey: WXJRFVFMJYFLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC传统名: 1-{4-[4-({[4-(pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• 别名: 1-[4-(4-{[4-(1H-pyrazol-1-yl)benzyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5932188
• LogD (pH = 7.4): 0.3076738
• Log P: 2.6087945
• 摩尔折射率: 135.9926 cm^3
• 极化性: 51.91626 Å^3
• 极化表面积: 73.63 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: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -5.98
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6