methyl 1-(2-hydroxy-3-{3-[(3-oxopiperazin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate

• ChemBase编号: 751308
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: N1(CC(=O)NCC1)Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCNC(=O)C1)O
• InChI: InChI=1S/C21H31N3O5/c1-28-21(27)17-5-8-23(9-6-17)13-18(25)15-29-19-4-2-3-16(11-19)12-24-10-7-22-20(26)14-24/h2-4,11,17-18,25H,5-10,12-15H2,1H3,(H,22,26)
• InChIKey: YTRSMYZGGGIVNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-hydroxy-3-{3-[(3-oxopiperazin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-hydroxy-3-{3-[(3-oxopiperazin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate
• 别名: methyl 1-(2-hydroxy-3-{3-[(3-oxo-1-piperazinyl)methyl]phenoxy}propyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.745103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8116786
• LogD (pH = 7.4): -0.53747433
• Log P: 0.087477416
• 摩尔折射率: 109.031 cm^3
• 极化性: 42.840374 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 0.66
• LOG S: -0.25
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8