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

• ChemBase编号: 348165
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-17(25)19-8-9-20(22-14-19)23-13-5-11-21(15-23,16-24)12-10-18-6-3-2-4-7-18/h2-4,6-9,14,24H,5,10-13,15-16H2,1H3
• InChIKey: TZRCCDRVDJVKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.029058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2122796
• LogD (pH = 7.4): 3.3491497
• Log P: 3.3512323
• 摩尔折射率: 101.1294 cm^3
• 极化性: 38.4496 Å^3
• 极化表面积: 53.43 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: 3.36
• LOG S: -4.54
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6