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

• ChemBase编号: 698295
• 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(NC(Cc2cnccc2)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NC(Cc1cccnc1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C29H35FN4O/c1-22(18-25-5-3-14-31-21-25)33-27-12-16-34(17-13-27)28-9-7-24(8-10-28)20-29(35)32-15-11-23-4-2-6-26(30)19-23/h2-10,14,19,21-22,27,33H,11-13,15-18,20H2,1H3,(H,32,35)
• InChIKey: LEWIOHMLCCWUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9098312
• LogD (pH = 7.4): 1.5732296
• Log P: 4.147403
• 摩尔折射率: 139.883 cm^3
• 极化性: 53.435307 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -6.36
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10