N-(4-{4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase编号: 537730
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c1(n[nH]c2c1CCCC2)CN(C1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N(Cc1n[nH]c2c1CCCC2)C)COc1ccccc1
• InChI: InChI=1S/C28H35N5O2/c1-32(19-27-25-9-5-6-10-26(25)30-31-27)22-15-17-33(18-16-22)23-13-11-21(12-14-23)29-28(34)20-35-24-7-3-2-4-8-24/h2-4,7-8,11-14,22H,5-6,9-10,15-20H2,1H3,(H,29,34)(H,30,31)
• InChIKey: FTFBCJJOKINKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• IUPAC传统名: N-(4-{4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• 别名: N-(4-{4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-1-piperidinyl}phenyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.788148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7199163
• LogD (pH = 7.4): 3.4874408
• Log P: 4.1891866
• 摩尔折射率: 142.0543 cm^3
• 极化性: 53.18827 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 3.9
• LOG S: -6.18
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 8