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

• ChemBase编号: 467189
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(ccc2)C)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cccc(c1)C
• InChI: InChI=1S/C28H39N3O3/c1-22-7-6-8-23(19-22)20-29-14-13-25(24(21-29)11-12-28(32)34-3)30-15-17-31(18-16-30)26-9-4-5-10-27(26)33-2/h4-10,19,24-25H,11-18,20-21H2,1-3H3/t24-,25+/m0/s1
• InChIKey: SUHSBANYDJLHRS-LOSJGSFVSA-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-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-methylbenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5844981
• LogD (pH = 7.4): 1.975616
• Log P: 4.229552
• 摩尔折射率: 138.1577 cm^3
• 极化性: 53.495285 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: 3.83
• LOG S: -4.78
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7