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

• ChemBase编号: 326015
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: N1(C(C(=O)NCC1)(C)C)Cc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN1CCNC(=O)C1(C)C)O
• InChI: InChI=1S/C23H35N3O5/c1-23(2)22(29)24-10-13-26(23)14-17-4-6-20(7-5-17)31-16-19(27)15-25-11-8-18(9-12-25)21(28)30-3/h4-7,18-19,27H,8-16H2,1-3H3,(H,24,29)
• InChIKey: ZOKPLMVJCYLVEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3827493
• LogD (pH = 7.4): 0.41241854
• Log P: 1.0890075
• 摩尔折射率: 118.2382 cm^3
• 极化性: 46.513798 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: 1.7
• LOG S: -1.58
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8