1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 532217
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)CC1OCCNC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)CC1CNCCO1
• InChI: InChI=1S/C16H23N3O3/c20-14-3-1-2-13(10-14)18-5-7-19(8-6-18)16(21)11-15-12-17-4-9-22-15/h1-3,10,15,17,20H,4-9,11-12H2
• InChIKey: PFGZBQADLXIIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-(morpholin-2-yl)ethanone
• 别名: 3-[4-(morpholin-2-ylacetyl)piperazin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.789054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.327757
• LogD (pH = 7.4): -0.63995534
• Log P: 0.26569065
• 摩尔折射率: 84.3672 cm^3
• 极化性: 32.471928 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.93
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3