N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase编号: 823844
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C30H35N5O2/c1-3-26(30-33-27-14-9-21(2)19-28(27)34-30)31-23-15-17-35(18-16-23)24-12-10-22(11-13-24)32-29(36)20-37-25-7-5-4-6-8-25/h4-14,19,23,26,31H,3,15-18,20H2,1-2H3,(H,32,36)(H,33,34)
• InChIKey: WRPQYJCAGPZCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC传统名: N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• 别名: N-[4-(4-{[1-(5-methyl-1H-benzimidazol-2-yl)propyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.64441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3167474
• LogD (pH = 7.4): 3.9726183
• Log P: 5.1682677
• 摩尔折射率: 148.3773 cm^3
• 极化性: 57.854076 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.98
• LOG S: -6.97
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 8