1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 690014
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)CCc1ccccn1
• InChI: InChI=1S/C23H29FN4O2/c24-19-6-1-2-7-20(19)26-13-15-27(16-14-26)21-10-12-28(17-22(21)29)23(30)9-8-18-5-3-4-11-25-18/h1-7,11,21-22,29H,8-10,12-17H2/t21-,22-/m1/s1
• InChIKey: ZMHXQJSSVKTMRX-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[3-(2-pyridinyl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30247596
• LogD (pH = 7.4): 1.3023179
• Log P: 1.569669
• 摩尔折射率: 114.3147 cm^3
• 极化性: 43.824593 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.51
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5