N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase编号: 390311
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n1n(cc(c1)CNC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)C)COc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-28-17-19(16-26-28)15-25-20-11-13-29(14-12-20)22-9-7-21(8-10-22)27-24(30)18-31-23-5-3-2-4-6-23/h2-10,16-17,20,25H,11-15,18H2,1H3,(H,27,30)
• InChIKey: DLSFJKOPNMOXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC传统名: N-[4-(4-{[(1-methylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• 别名: N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47891185
• LogD (pH = 7.4): 0.8660111
• Log P: 2.631995
• 摩尔折射率: 134.9841 cm^3
• 极化性: 46.62484 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.4
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8