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

• ChemBase编号: 429657
• 分子式: C27H35F2N3O3
• 平均质量: 487.5819064
• 单一同位素质量: 487.26464844
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)F)F)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H35F2N3O3/c1-34-26-6-4-3-5-25(26)32-15-13-31(14-16-32)24-11-12-30(19-21(24)8-10-27(33)35-2)18-20-7-9-22(28)23(29)17-20/h3-7,9,17,21,24H,8,10-16,18-19H2,1-2H3/t21-,24+/m0/s1
• InChIKey: WHOBREUVHTWBQG-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(3,4-difluorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.034738205
• LogD (pH = 7.4): 2.4604971
• Log P: 4.0015345
• 摩尔折射率: 133.5493 cm^3
• 极化性: 51.051327 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.4
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7