3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 354981
• 分子式: C22H26ClFN2O2
• 平均质量: 404.9054432
• 单一同位素质量: 404.16668398
• SMILES: c1(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H26ClFN2O2/c23-19-4-7-21(27)18(13-19)15-26-11-9-16(10-12-26)3-8-22(28)25-14-17-1-5-20(24)6-2-17/h1-2,4-7,13,16,27H,3,8-12,14-15H2,(H,25,28)
• InChIKey: VBDHDHOODWPIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.7383676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1828527
• LogD (pH = 7.4): 2.7486687
• Log P: 3.0689297
• 摩尔折射率: 110.4923 cm^3
• 极化性: 42.464596 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -4.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7