1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)azocane

• ChemBase编号: 549350
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(N1CCCCCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H39N3O2/c1-26-16-10-22(11-17-26)27-18-12-23(13-19-27)30-24-9-7-8-21(20-24)25(29)28-14-5-3-2-4-6-15-28/h7-9,20,22-23H,2-6,10-19H2,1H3
• InChIKey: GEBGQHYMNRCUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)azocane
• IUPAC传统名: 1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)azocane
• 别名: 4-[3-(1-azocanylcarbonyl)phenoxy]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0727472
• LogD (pH = 7.4): 0.48954833
• Log P: 2.9066827
• 摩尔折射率: 123.6392 cm^3
• 极化性: 47.85711 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.92
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4