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

• ChemBase编号: 681688
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H29NO3/c1-19(26)21-7-5-6-20(16-21)17-24-13-10-23(18-25,11-14-24)12-15-27-22-8-3-2-4-9-22/h2-9,16,25H,10-15,17-18H2,1H3
• InChIKey: CEHGFOKDBWKNCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7290662
• LogD (pH = 7.4): 2.4512038
• Log P: 2.970993
• 摩尔折射率: 108.7335 cm^3
• 极化性: 42.33297 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8