3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 395749
• 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)NCc3ncc(nc3)C)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C24H33N5O2/c1-18-15-26-20(16-25-18)17-27-24(30)19-4-3-5-23(14-19)31-22-8-12-29(13-9-22)21-6-10-28(2)11-7-21/h3-5,14-16,21-22H,6-13,17H2,1-2H3,(H,27,30)
• InChIKey: LCKBOZJZNSRWDB-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-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.393154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5342364
• LogD (pH = 7.4): -1.9722682
• Log P: 0.4454735
• 摩尔折射率: 121.7666 cm^3
• 极化性: 47.093964 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.8
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6