N-[4-({4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 617462
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(=O)(c1c(OC2CCN(Cc3ccc(NC(=O)C)cc3)CC2)cccc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C25H31N3O3/c1-19(29)26-21-10-8-20(9-11-21)18-27-16-12-22(13-17-27)31-24-7-3-2-6-23(24)25(30)28-14-4-5-15-28/h2-3,6-11,22H,4-5,12-18H2,1H3,(H,26,29)
• InChIKey: SFJSLFXJRHGTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16188225
• LogD (pH = 7.4): 1.6118686
• Log P: 2.508354
• 摩尔折射率: 123.8607 cm^3
• 极化性: 46.791695 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6