N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase编号: 658459
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NCC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1CCCO1)COc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c28-24(18-30-22-5-2-1-3-6-22)26-20-8-10-21(11-9-20)27-14-12-19(13-15-27)25-17-23-7-4-16-29-23/h1-3,5-6,8-11,19,23,25H,4,7,12-18H2,(H,26,28)
• InChIKey: RHYUYINNGHZICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• IUPAC传统名: N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• 别名: 2-phenoxy-N-(4-{4-[(tetrahydro-2-furanylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.789729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32131192
• LogD (pH = 7.4): 0.454259
• Log P: 2.8982508
• 摩尔折射率: 119.7228 cm^3
• 极化性: 45.794407 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: 2.91
• LOG S: -4.78
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8