1-(4-{4-[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]piperidin-1-yl}benzoyl)piperidin-3-ol

• ChemBase编号: 318359
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: n1(ncc(c1)CN(C1CCN(c2ccc(C(=O)N3CC(O)CCC3)cc2)CC1)C)c1c(C)cccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C29H37N5O2/c1-22-6-3-4-8-28(22)34-20-23(18-30-34)19-31(2)25-13-16-32(17-14-25)26-11-9-24(10-12-26)29(36)33-15-5-7-27(35)21-33/h3-4,6,8-12,18,20,25,27,35H,5,7,13-17,19,21H2,1-2H3
• InChIKey: GMNPRKRDGMBZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• IUPAC传统名: 1-(4-{4-[methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• 别名: 1-{4-[4-(methyl{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-1-piperidinyl]benzoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.86688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49183983
• LogD (pH = 7.4): 2.2024863
• Log P: 3.5052638
• 摩尔折射率: 146.3285 cm^3
• 极化性: 55.525375 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.21
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6