{3-[(2,4-difluorophenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 671000
• 分子式: C25H30F2N2O2
• 平均质量: 428.5147064
• 单一同位素质量: 428.22753465
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)N1CCCCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H30F2N2O2/c26-21-8-5-20(23(27)15-21)16-25(18-30)11-4-14-29(17-25)24(31)19-6-9-22(10-7-19)28-12-2-1-3-13-28/h5-10,15,30H,1-4,11-14,16-18H2
• InChIKey: GUNGRKQETSZKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[4-(1-piperidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3911695
• LogD (pH = 7.4): 4.4058037
• Log P: 4.4059935
• 摩尔折射率: 119.4156 cm^3
• 极化性: 44.487 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5