N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 689173
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: N1(Cc2cc(O)ccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H26F2N2O2/c23-20-8-6-17(12-21(20)24)13-25-22(28)9-7-16-4-2-10-26(14-16)15-18-3-1-5-19(27)11-18/h1,3,5-6,8,11-12,16,27H,2,4,7,9-10,13-15H2,(H,25,28)
• InChIKey: YYHHNZKKCSDIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(3-hydroxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.486241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9403475
• LogD (pH = 7.4): 2.6847649
• Log P: 3.5522292
• 摩尔折射率: 105.8269 cm^3
• 极化性: 40.269176 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: 3.49
• LOG S: -4.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7