methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate

• ChemBase编号: 406131
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)OC)O)CC2)CCC(=O)OC)CCN(CC1)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C22H35N3O4/c1-23-10-12-25(13-11-23)20-8-9-24(15-17(20)4-7-22(27)29-3)16-18-14-19(28-2)5-6-21(18)26/h5-6,14,17,20,26H,4,7-13,15-16H2,1-3H3/t17-,20+/m0/s1
• InChIKey: JMPKMAKIXBEISU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2-hydroxy-5-methoxybenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 8.787567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.229012
• LogD (pH = 7.4): -1.2209347
• Log P: 0.4789749
• 摩尔折射率: 114.5989 cm^3
• 极化性: 44.95753 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.72
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6