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

• ChemBase编号: 862971
• 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(Cc3c(C)cccc3)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1C
• InChI: InChI=1S/C28H39N3O3/c1-22-8-4-5-9-23(22)20-29-15-14-25(24(21-29)12-13-28(32)34-3)30-16-18-31(19-17-30)26-10-6-7-11-27(26)33-2/h4-11,24-25H,12-21H2,1-3H3/t24-,25+/m0/s1
• InChIKey: MNLMTMOMQOCRRO-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-[(2-methylphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(2-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): -0.63029045
• LogD (pH = 7.4): 1.8537961
• Log P: 4.229552
• 摩尔折射率: 138.1577 cm^3
• 极化性: 53.49551 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: 3.78
• LOG S: -3.86
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7