(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 393434
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C23H32FN5O/c1-3-9-29-16-19(18(2)25-29)15-26-10-8-22(23(30)17-26)28-13-11-27(12-14-28)21-7-5-4-6-20(21)24/h3-7,16,22-23,30H,1,8-15,17H2,2H3/t22-,23-/m1/s1
• InChIKey: SLVJFGQDGNTRLS-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-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7911631
• LogD (pH = 7.4): 1.4559324
• Log P: 2.4225757
• 摩尔折射率: 130.5715 cm^3
• 极化性: 45.19515 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.44
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6