2-hydroxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 479986
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CO)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CO
• InChI: InChI=1S/C18H27N3O3/c1-24-17-6-4-15(5-7-17)19-9-11-20(12-10-19)16-3-2-8-21(13-16)18(23)14-22/h4-7,16,22H,2-3,8-14H2,1H3
• InChIKey: XJUPHFVJPJHOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3939322
• LogD (pH = 7.4): 0.27009818
• Log P: 0.66459334
• 摩尔折射率: 94.2036 cm^3
• 极化性: 36.1456 Å^3
• 极化表面积: 56.25 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: 0.69
• LOG S: -2.22
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4