methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]propanoate

• ChemBase编号: 638723
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(cc2)O)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)O
• InChI: InChI=1S/C26H34FN3O3/c1-33-26(32)11-8-21-19-28(18-20-6-9-22(31)10-7-20)13-12-24(21)29-14-16-30(17-15-29)25-5-3-2-4-23(25)27/h2-7,9-10,21,24,31H,8,11-19H2,1H3/t21-,24+/m0/s1
• InChIKey: WHIJDWJAUXFWBN-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-hydroxybenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 9.674265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72996134
• LogD (pH = 7.4): 1.8768926
• Log P: 3.1969073
• 摩尔折射率: 128.8506 cm^3
• 极化性: 49.46177 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7