N-[(2-fluorophenyl)methyl]-4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 390563
• 分子式: C27H31FN4O
• 平均质量: 446.5596432
• 单一同位素质量: 446.24818985
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(CC1)NCCCc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1)NCc1ccccc1F
• InChI: InChI=1S/C27H31FN4O/c28-26-8-2-1-7-23(26)20-31-27(33)22-9-11-25(12-10-22)32-17-13-24(14-18-32)30-16-4-6-21-5-3-15-29-19-21/h1-3,5,7-12,15,19,24,30H,4,6,13-14,16-18,20H2,(H,31,33)
• InChIKey: DEPLRUTXTCQELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4257056
• LogD (pH = 7.4): 1.2061857
• Log P: 3.9065697
• 摩尔折射率: 131.2588 cm^3
• 极化性: 49.529938 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -6.51
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9