1-{1-[4-(hydroxymethyl)benzoyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 402980
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H25NO3/c24-16-18-8-11-19(12-9-18)22(26)23-14-4-7-20(15-23)21(25)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,20,24H,4,7,10,13-16H2
• InChIKey: KEBDTQQKIBGOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(hydroxymethyl)benzoyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[4-(hydroxymethyl)benzoyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[4-(hydroxymethyl)benzoyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 14.891438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3414404
• LogD (pH = 7.4): 3.3414407
• Log P: 3.3414407
• 摩尔折射率: 102.8476 cm^3
• 极化性: 39.284405 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.82
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6