1-{2-[4-(3-methylphenoxy)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 731601
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H23NO3/c1-15-6-5-7-18(14-15)25-17-10-12-22(13-11-17)21(24)20-9-4-3-8-19(20)16(2)23/h3-9,14,17H,10-13H2,1-2H3
• InChIKey: AROVEMPNZQBXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-methylphenoxy)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[4-(3-methylphenoxy)piperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.479922
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9945183
• LogD (pH = 7.4): 2.9945183
• Log P: 2.9945183
• 摩尔折射率: 98.358 cm^3
• 极化性: 37.40984 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.35
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4