1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 698240
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(CC(=O)N2CC(CO)(CCCc3ccccc3)CCC2)nonc1C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C20H27N3O3/c1-16-18(22-26-21-16)13-19(25)23-12-6-11-20(14-23,15-24)10-5-9-17-7-3-2-4-8-17/h2-4,7-8,24H,5-6,9-15H2,1H3
• InChIKey: DDJNCGQTLSVHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: [1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.137548
• LogD (pH = 7.4): 2.137548
• Log P: 2.137548
• 摩尔折射率: 100.2557 cm^3
• 极化性: 38.09103 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.07044

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.56
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7