N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 388392
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)CN1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)CN1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C28H32FN3O2/c29-26-9-7-23(8-10-26)13-18-34-27-6-4-5-25(19-27)21-32(20-24-11-14-30-15-12-24)28(33)22-31-16-2-1-3-17-31/h4-12,14-15,19H,1-3,13,16-18,20-22H2
• InChIKey: FWFVENOVHLEYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2-(1-piperidinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1578093
• LogD (pH = 7.4): 3.9327948
• Log P: 4.388367
• 摩尔折射率: 132.9458 cm^3
• 极化性: 51.12197 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.02
• LOG S: -4.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10