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

• ChemBase编号: 607458
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(N(CC2OCCC2)CC)CC1
• Canonical SMILES: CCN(C1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C26H35N3O3/c1-2-28(19-25-9-6-18-31-25)23-14-16-29(17-15-23)22-12-10-21(11-13-22)27-26(30)20-32-24-7-4-3-5-8-24/h3-5,7-8,10-13,23,25H,2,6,9,14-20H2,1H3,(H,27,30)
• InChIKey: RHOBZLABCSKLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.78952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20870107
• LogD (pH = 7.4): 1.3404529
• Log P: 3.6381068
• 摩尔折射率: 129.7661 cm^3
• 极化性: 49.479713 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.02
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8