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

• ChemBase编号: 831318
• 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)Cc2cc(O)ccc2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccc(c1)O
• InChI: InChI=1S/C26H34FN3O3/c1-33-26(32)10-9-21-19-28(18-20-5-4-6-22(31)17-20)12-11-24(21)29-13-15-30(16-14-29)25-8-3-2-7-23(25)27/h2-8,17,21,24,31H,9-16,18-19H2,1H3/t21-,24+/m0/s1
• InChIKey: IKTVDCGVIWFKKR-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-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(3-hydroxybenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 9.585554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.559967
• LogD (pH = 7.4): 2.0629807
• Log P: 3.2674325
• 摩尔折射率: 128.8506 cm^3
• 极化性: 49.4618 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: -4.69
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7