1-{2-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 558098
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C23H27NO4/c1-18(26)20-9-5-6-10-21(20)22(27)24-14-11-23(17-25,12-15-24)13-16-28-19-7-3-2-4-8-19/h2-10,25H,11-17H2,1H3
• InChIKey: SIVZMJODLGTYDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3275886
• LogD (pH = 7.4): 2.3275886
• Log P: 2.3275886
• 摩尔折射率: 109.0626 cm^3
• 极化性: 41.790783 Å^3
• 极化表面积: 66.84 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: 1.93
• LOG S: -4.1
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7