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

• ChemBase编号: 478579
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCCn3nccc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C23H33N5O2/c1-26-13-6-20(7-14-26)27-15-8-21(9-16-27)30-22-5-2-4-19(18-22)23(29)24-11-17-28-12-3-10-25-28/h2-5,10,12,18,20-21H,6-9,11,13-17H2,1H3,(H,24,29)
• InChIKey: JDBUUACMJQDLHQ-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-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.579026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8068128
• LogD (pH = 7.4): -1.2448183
• Log P: 1.1730841
• 摩尔折射率: 130.3909 cm^3
• 极化性: 45.77384 Å^3
• 极化表面积: 62.63 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: 1.46
• LOG S: -3.66
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7