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

• ChemBase编号: 749877
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(ccc2)C)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3O/c1-18-5-4-6-19(15-18)16-25-10-9-22(23(28)17-25)27-13-11-26(12-14-27)21-8-3-2-7-20(21)24/h2-8,15,22-23,28H,9-14,16-17H2,1H3/t22-,23-/m1/s1
• InChIKey: BKGAKOYAZSXPKV-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08127426
• LogD (pH = 7.4): 2.1543536
• Log P: 3.645517
• 摩尔折射率: 112.9551 cm^3
• 极化性: 43.107166 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.81
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4