(3R,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 630127
• 分子式: C25H33F2N3O2
• 平均质量: 445.5452264
• 单一同位素质量: 445.25408375
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(OC(F)F)cc2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1)F
• InChI: InChI=1S/C25H33F2N3O2/c26-25(27)32-22-8-6-21(7-9-22)18-29-13-11-23(24(31)19-29)30-16-14-28(15-17-30)12-10-20-4-2-1-3-5-20/h1-9,23-25,31H,10-19H2/t23-,24-/m1/s1
• InChIKey: HEJUUFKXOLIKBV-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[4-(difluoromethoxy)phenyl]methyl}-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[4-(difluoromethoxy)benzyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4255762
• LogD (pH = 7.4): 2.0094063
• Log P: 3.8804948
• 摩尔折射率: 123.0387 cm^3
• 极化性: 47.580254 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.52
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7