methyl 1-(3-{4-[(4-acetylpiperazin-1-yl)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate

• ChemBase编号: 432611
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: N1(C(=O)C)CCN(Cc2ccc(OCC(CN3CCC(C(=O)OC)CC3)O)cc2)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN1CCN(CC1)C(=O)C)O
• InChI: InChI=1S/C23H35N3O5/c1-18(27)26-13-11-25(12-14-26)15-19-3-5-22(6-4-19)31-17-21(28)16-24-9-7-20(8-10-24)23(29)30-2/h3-6,20-21,28H,7-17H2,1-2H3
• InChIKey: MOQUTHXVCSBUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-{4-[(4-acetylpiperazin-1-yl)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(3-{4-[(4-acetylpiperazin-1-yl)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate
• 别名: methyl 1-(3-{4-[(4-acetyl-1-piperazinyl)methyl]phenoxy}-2-hydroxypropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2046108
• LogD (pH = 7.4): -0.26708007
• Log P: 0.4382995
• 摩尔折射率: 118.5178 cm^3
• 极化性: 46.5138 Å^3
• 极化表面积: 82.55 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.26
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8