N-(4-{4-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase编号: 403695
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NCC2c3c(CCO2)cccc3)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1OCCc2c1cccc2)COc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c33-29(21-35-26-7-2-1-3-8-26)31-24-10-12-25(13-11-24)32-17-14-23(15-18-32)30-20-28-27-9-5-4-6-22(27)16-19-34-28/h1-13,23,28,30H,14-21H2,(H,31,33)
• InChIKey: HXDYQOVIXRDONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• IUPAC传统名: N-(4-{4-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• 别名: N-(4-{4-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-1-piperidinyl}phenyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0877932
• LogD (pH = 7.4): 2.2356343
• Log P: 4.256815
• 摩尔折射率: 140.104 cm^3
• 极化性: 53.47189 Å^3
• 极化表面积: 62.83 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: 4.0
• LOG S: -6.23
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8