methyl 3-[(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase编号: 458563
• 分子式: C30H43N3O4
• 平均质量: 509.68012
• 单一同位素质量: 509.32535687
• SMILES: N1([C@H]2[C@H](CN(Cc3cc(c(cc3C)OC)C)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C30H43N3O4/c1-22-19-29(36-4)23(2)18-25(22)21-31-13-12-26(24(20-31)10-11-30(34)37-5)32-14-16-33(17-15-32)27-8-6-7-9-28(27)35-3/h6-9,18-19,24,26H,10-17,20-21H2,1-5H3/t24-,26+/m0/s1
• InChIKey: JPTPUPYUKWCHSN-AZGAKELHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24388593
• LogD (pH = 7.4): 2.3549693
• Log P: 4.585302
• 摩尔折射率: 149.6621 cm^3
• 极化性: 57.77065 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.43
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7