(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 639909
• 分子式: C17H25F2N3O
• 平均质量: 325.3967064
• 单一同位素质量: 325.19656888
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(c(F)ccc3)F)CC2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H25F2N3O/c1-20-7-9-22(10-8-20)15-5-6-21(12-16(15)23)11-13-3-2-4-14(18)17(13)19/h2-4,15-16,23H,5-12H2,1H3/t15-,16-/m1/s1
• InChIKey: CNWPZEZRURVBFI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(2,3-difluorobenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2232275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5724673
• LogD (pH = 7.4): 0.22139695
• Log P: 1.3836775
• 摩尔折射率: 87.6318 cm^3
• 极化性: 33.656837 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.32
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3