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

• ChemBase编号: 456783
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(N1CCCCCC1)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H37N3O2/c1-25-15-9-21(10-16-25)26-17-11-22(12-18-26)29-23-8-6-7-20(19-23)24(28)27-13-4-2-3-5-14-27/h6-8,19,21-22H,2-5,9-18H2,1H3
• InChIKey: GIPCSWLUTJZNMN-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)azepane
• IUPAC传统名: 1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)azepane
• 别名: 4-[3-(1-azepanylcarbonyl)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): -2.5173159
• LogD (pH = 7.4): 0.044979647
• Log P: 2.462114
• 摩尔折射率: 119.0382 cm^3
• 极化性: 46.013493 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: 2.6
• LOG S: -2.76
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4