N-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-5-phenylpentanamide

• ChemBase编号: 785475
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: N1(C2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C28H39N3O2/c1-33-27-11-7-19-31(22-27)26-17-20-30(21-18-26)25-15-13-24(14-16-25)29-28(32)12-6-5-10-23-8-3-2-4-9-23/h2-4,8-9,13-16,26-27H,5-7,10-12,17-22H2,1H3,(H,29,32)
• InChIKey: XGXCBEDCLZFNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-5-phenylpentanamide
• IUPAC传统名: N-{4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]phenyl}-5-phenylpentanamide
• 别名: N-[4-(3-methoxy-1,4'-bipiperidin-1'-yl)phenyl]-5-phenylpentanamide

理论计算性质

Provided by Chembridge

• LOG S: -6.6
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 4.78

JChem

• 摩尔折射率: 137.5803 cm^3
• 极化性: 52.427032 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.799843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5425378
• LogD (pH = 7.4): 2.8247764
• Log P: 4.932441