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

• ChemBase编号: 431335
• 分子式: C27H36ClN3O3
• 平均质量: 486.04604
• 单一同位素质量: 485.24451971
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)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)Cl
• InChI: InChI=1S/C27H36ClN3O3/c1-33-26-6-4-3-5-25(26)31-17-15-30(16-18-31)24-13-14-29(19-21-7-10-23(28)11-8-21)20-22(24)9-12-27(32)34-2/h3-8,10-11,22,24H,9,12-20H2,1-2H3/t22-,24+/m0/s1
• InChIKey: FWCDNDMOJHAEHO-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(4-chlorobenzyl)-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): 0.03209494
• LogD (pH = 7.4): 2.6442845
• Log P: 4.320175
• 摩尔折射率: 137.9213 cm^3
• 极化性: 53.582092 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: 4.04
• LOG S: -5.06
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7