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

• ChemBase编号: 681143
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(O)ccc2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cccc(c1)O
• InChI: InChI=1S/C27H37N3O4/c1-33-26-9-4-3-8-25(26)30-16-14-29(15-17-30)24-12-13-28(19-21-6-5-7-23(31)18-21)20-22(24)10-11-27(32)34-2/h3-9,18,22,24,31H,10-17,19-20H2,1-2H3/t22-,24+/m0/s1
• InChIKey: HWDLKZUJVFQFBS-LADGPHEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.616499
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0382541
• LogD (pH = 7.4): 1.6386446
• Log P: 2.9120195
• 摩尔折射率: 135.0974 cm^3
• 极化性: 52.32537 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.58
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7