1-{6-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 761421
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(c2ncc(C(=O)C)cc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-17(25)18-7-8-20(22-15-18)23-12-9-21(16-24,10-13-23)11-14-26-19-5-3-2-4-6-19/h2-8,15,24H,9-14,16H2,1H3
• InChIKey: SRRBNNZZIKJODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.057943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.373849
• LogD (pH = 7.4): 2.5123138
• Log P: 2.514425
• 摩尔折射率: 102.776 cm^3
• 极化性: 39.198765 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7