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

• ChemBase编号: 728719
• 分子式: C29H35FN4O
• 平均质量: 474.6128032
• 单一同位素质量: 474.27948998
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(CC1)NCCCc1ccncc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCCc1ccncc1)NCCc1cccc(c1)F
• InChI: InChI=1S/C29H35FN4O/c30-26-5-1-3-24(21-26)12-18-33-29(35)22-25-6-8-28(9-7-25)34-19-13-27(14-20-34)32-15-2-4-23-10-16-31-17-11-23/h1,3,5-11,16-17,21,27,32H,2,4,12-15,18-20,22H2,(H,33,35)
• InChIKey: DFGSBSUGYWZBOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6029553
• LogD (pH = 7.4): 1.4580309
• Log P: 4.1753964
• 摩尔折射率: 140.0652 cm^3
• 极化性: 53.434685 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -6.85
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 11