2-[4-(4-{2-azabicyclo[2.2.1]heptan-2-yl}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 335204
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C2CC(C1)CC2)C1CCN(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)N1CC2CC1CC2
• InChI: InChI=1S/C28H37N3O2/c1-33-27-5-3-2-4-23(27)12-15-29-28(32)19-21-6-9-24(10-7-21)30-16-13-25(14-17-30)31-20-22-8-11-26(31)18-22/h2-7,9-10,22,25-26H,8,11-20H2,1H3,(H,29,32)
• InChIKey: DVSVZJSOEVZAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{2-azabicyclo[2.2.1]heptan-2-yl}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-{2-azabicyclo[2.2.1]heptan-2-yl}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-{4-[4-(2-azabicyclo[2.2.1]hept-2-yl)-1-piperidinyl]phenyl}-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31634712
• LogD (pH = 7.4): 0.4893095
• Log P: 3.8196137
• 摩尔折射率: 134.3472 cm^3
• 极化性: 51.763138 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7