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

• ChemBase编号: 319986
• 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(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc(c1)C(=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H29NO3/c1-18(26)21-5-3-4-20(14-21)16-24-12-10-23(17-25,11-13-24)15-19-6-8-22(27-2)9-7-19/h3-9,14,25H,10-13,15-17H2,1-2H3
• InChIKey: JSACMCUEDPOFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.050317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6928507
• LogD (pH = 7.4): 2.4404385
• Log P: 3.0496526
• 摩尔折射率: 109.1031 cm^3
• 极化性: 42.252472 Å^3
• 极化表面积: 49.77 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: 3.0
• LOG S: -3.08
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6