4-methoxy-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 564490
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCc2ccncc2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccncc1
• InChI: InChI=1S/C26H30N4O2/c1-32-25-8-2-21(3-9-25)26(31)29-23-4-6-24(7-5-23)30-18-13-22(14-19-30)28-17-12-20-10-15-27-16-11-20/h2-11,15-16,22,28H,12-14,17-19H2,1H3,(H,29,31)
• InChIKey: BDBBZTBQLFYCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 4-methoxy-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 4-methoxy-N-[4-(4-{[2-(4-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.348306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.011691232
• LogD (pH = 7.4): 0.91449165
• Log P: 3.4547234
• 摩尔折射率: 129.8504 cm^3
• 极化性: 48.90617 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -5.28
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7