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

• ChemBase编号: 388623
• 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(Cc2ncccc2)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NC(Cc1ccccn1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C29H35FN4O/c1-22(19-27-7-2-3-15-31-27)33-26-13-17-34(18-14-26)28-10-8-24(9-11-28)21-29(35)32-16-12-23-5-4-6-25(30)20-23/h2-11,15,20,22,26,33H,12-14,16-19,21H2,1H3,(H,32,35)
• InChIKey: ADJSAANPEQJCIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9423343
• LogD (pH = 7.4): 1.7264614
• Log P: 4.177226
• 摩尔折射率: 139.3052 cm^3
• 极化性: 53.435898 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: -6.52
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10