1-[1-(3-methylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 782169
• 分子式: C22H25NO2
• 平均质量: 335.4394
• 单一同位素质量: 335.18852905
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H25NO2/c1-17-7-5-10-19(15-17)22(25)23-14-6-11-20(16-23)21(24)13-12-18-8-3-2-4-9-18/h2-5,7-10,15,20H,6,11-14,16H2,1H3
• InChIKey: ONIMJANDVBHYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(3-methylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-[1-(3-methylbenzoyl)-3-piperidinyl]-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.643974
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6222115
• LogD (pH = 7.4): 4.622212
• Log P: 4.622212
• 摩尔折射率: 101.0729 cm^3
• 极化性: 38.60596 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5