3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 837481
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCc3ncccc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C25H34N4O2/c1-28-15-9-22(10-16-28)29-17-11-23(12-18-29)31-24-7-4-5-20(19-24)25(30)27-14-8-21-6-2-3-13-26-21/h2-7,13,19,22-23H,8-12,14-18H2,1H3,(H,27,30)
• InChIKey: NEXYIEKRADHWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[2-(2-pyridinyl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 1.69
• LOG S: -4.23
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 124.0314 cm^3
• 极化性: 48.07083 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.596462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2549882
• LogD (pH = 7.4): -0.64973474
• Log P: 1.7687885