3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 574547
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCc3ncncc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C23H31N5O2/c1-27-11-6-20(7-12-27)28-13-8-21(9-14-28)30-22-4-2-3-18(15-22)23(29)25-16-19-5-10-24-17-26-19/h2-5,10,15,17,20-21H,6-9,11-14,16H2,1H3,(H,25,29)
• InChIKey: OBFYFNUZSFMNID-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-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(4-pyrimidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.395148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1537805
• LogD (pH = 7.4): -1.5918056
• Log P: 0.8259378
• 摩尔折射率: 118.1532 cm^3
• 极化性: 45.33213 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: 0.6
• LOG S: -3.04
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6