N-{4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2-phenoxyacetamide

• ChemBase编号: 589169
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n1[nH]c2c(c1CNC1CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC1)CCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1n[nH]c2c1CCC2)COc1ccccc1
• InChI: InChI=1S/C26H31N5O2/c32-26(18-33-22-5-2-1-3-6-22)28-20-9-11-21(12-10-20)31-15-13-19(14-16-31)27-17-25-23-7-4-8-24(23)29-30-25/h1-3,5-6,9-12,19,27H,4,7-8,13-18H2,(H,28,32)(H,29,30)
• InChIKey: PVHQMADRURAKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2-phenoxyacetamide
• IUPAC传统名: N-{4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)piperidin-1-yl]phenyl}-2-phenoxyacetamide
• 别名: 2-phenoxy-N-(4-{4-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.788152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.57140344
• LogD (pH = 7.4): 2.25906
• Log P: 3.3615701
• 摩尔折射率: 132.1586 cm^3
• 极化性: 49.503136 Å^3
• 极化表面积: 82.28 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: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -5.89
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 8