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

• ChemBase编号: 441327
• 分子式: C27H36ClN3O4
• 平均质量: 502.04544
• 单一同位素质量: 501.23943433
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)Cl)O)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C27H36ClN3O4/c1-34-26-6-4-3-5-24(26)31-15-13-30(14-16-31)23-11-12-29(18-20(23)7-10-27(33)35-2)19-21-17-22(28)8-9-25(21)32/h3-6,8-9,17,20,23,32H,7,10-16,18-19H2,1-2H3/t20-,23+/m0/s1
• InChIKey: BZTAYBGYBFYVFY-NZQKXSOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8863015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48833448
• LogD (pH = 7.4): 2.2085953
• Log P: 2.7704642
• 摩尔折射率: 139.9022 cm^3
• 极化性: 54.18769 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.61
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7