methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propanoate

• ChemBase编号: 626586
• 分子式: C28H39N3O3S
• 平均质量: 497.69256
• 单一同位素质量: 497.27121312
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(SC)cc2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C28H39N3O3S/c1-33-27-7-5-4-6-26(27)31-18-16-30(17-19-31)25-14-15-29(21-23(25)10-13-28(32)34-2)20-22-8-11-24(35-3)12-9-22/h4-9,11-12,23,25H,10,13-21H2,1-3H3/t23-,25+/m0/s1
• InChIKey: PGNFEDJIEWHFLH-UKILVPOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1819721
• LogD (pH = 7.4): 2.4948955
• Log P: 4.3443475
• 摩尔折射率: 145.8754 cm^3
• 极化性: 56.611584 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.46
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7