N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 635411
• 分子式: C28H33FN4O2
• 平均质量: 476.5856232
• 单一同位素质量: 476.25875454
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H33FN4O2/c29-24-4-1-3-22(19-24)10-14-32-28(34)20-23-6-8-26(9-7-23)33-16-11-25(12-17-33)31-15-18-35-27-5-2-13-30-21-27/h1-9,13,19,21,25,31H,10-12,14-18,20H2,(H,32,34)
• InChIKey: QUQCOEPVSLVAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1163638
• LogD (pH = 7.4): 1.2683086
• Log P: 3.361743
• 摩尔折射率: 136.6488 cm^3
• 极化性: 52.345352 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.08
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11