2-fluoro-N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 841248
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCC(COc3cc(OC)ccc3)O)CC2)cc1
• Canonical SMILES: COc1cccc(c1)OCC(CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1F)O
• InChI: InChI=1S/C28H32FN3O4/c1-35-24-5-4-6-25(17-24)36-19-23(33)18-30-20-13-15-32(16-14-20)22-11-9-21(10-12-22)31-28(34)26-7-2-3-8-27(26)29/h2-12,17,20,23,30,33H,13-16,18-19H2,1H3,(H,31,34)
• InChIKey: AMEPSFIGDIGKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.115309
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6263192
• LogD (pH = 7.4): 1.6638653
• Log P: 3.8156781
• 摩尔折射率: 139.3708 cm^3
• 极化性: 52.674015 Å^3
• 极化表面积: 83.06 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: 5
• 质子供体: 3
• Log P: 3.45
• LOG S: -5.5
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 9