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

• ChemBase编号: 467145
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCc3nccnc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C24H33N5O2/c1-28-13-6-21(7-14-28)29-15-8-22(9-16-29)31-23-4-2-3-19(17-23)24(30)27-10-5-20-18-25-11-12-26-20/h2-4,11-12,17-18,21-22H,5-10,13-16H2,1H3,(H,27,30)
• InChIKey: DYVZKSIUDKHYFO-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-(pyrazin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(pyrazin-2-yl)ethyl]benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[2-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.59645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.428669
• LogD (pH = 7.4): -1.8668224
• Log P: 0.55111605
• 摩尔折射率: 121.8745 cm^3
• 极化性: 47.171654 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.51
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7