4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 709388
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)[C@@H](C2CCCCC2)O)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C19H26N2O4/c1-25-16-9-5-8-15(12-16)21-11-10-20(13-17(21)22)19(24)18(23)14-6-3-2-4-7-14/h5,8-9,12,14,18,23H,2-4,6-7,10-11,13H2,1H3/t18-/m1/s1
• InChIKey: CLHIZMIUIBIVSZ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.924765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3732103
• LogD (pH = 7.4): 1.3732091
• Log P: 1.3732104
• 摩尔折射率: 93.4238 cm^3
• 极化性: 36.53367 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.69
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4