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

• ChemBase编号: 341392
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)O)cn(c2c1cccc2)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H29FN4O2/c1-27-16-19(18-6-2-4-8-21(18)27)25(32)30-11-10-23(24(31)17-30)29-14-12-28(13-15-29)22-9-5-3-7-20(22)26/h2-9,16,23-24,31H,10-15,17H2,1H3/t23-,24-/m1/s1
• InChIKey: ZIFPEOIOKMZILI-DNQXCXABSA-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-indole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1-methylindole-3-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(1-methyl-1H-indol-3-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.20425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0178678
• LogD (pH = 7.4): 2.5596273
• Log P: 2.8111296
• 摩尔折射率: 124.2262 cm^3
• 极化性: 47.777786 Å^3
• 极化表面积: 51.95 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: 2.69
• LOG S: -5.16
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 3