(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 766656
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1nccn1C
• InChI: InChI=1S/C20H28FN5O/c1-23-9-7-22-20(23)15-24-8-6-18(19(27)14-24)26-12-10-25(11-13-26)17-5-3-2-4-16(17)21/h2-5,7,9,18-19,27H,6,8,10-15H2,1H3/t18-,19-/m1/s1
• InChIKey: LPHBWERXPWYIEM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5510439
• LogD (pH = 7.4): 0.6500909
• Log P: 1.3104682
• 摩尔折射率: 105.0924 cm^3
• 极化性: 39.929237 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.28
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4