1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 493883
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: c1(CC(=O)N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)c(c(ccc1F)F)F
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-22-6-8-23(9-7-22)15-4-5-24(11-16(15)25)17(26)10-12-13(19)2-3-14(20)18(12)21/h2-3,15-16,25H,4-11H2,1H3/t15-,16-/m1/s1
• InChIKey: DHCDZISCMXWAHB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[(2,3,6-trifluorophenyl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8694776
• LogD (pH = 7.4): -0.098036006
• Log P: 0.86314046
• 摩尔折射率: 92.2287 cm^3
• 极化性: 34.993538 Å^3
• 极化表面积: 47.02 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: 1.44
• LOG S: -1.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3