1-[1-(oxolan-3-ylmethyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 506650
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C1(CCN(CC2COCC2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)CC1COCC1)c1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-15(20)18(17-5-3-2-4-6-17)8-10-19(11-9-18)13-16-7-12-21-14-16/h2-6,16H,7-14H2,1H3
• InChIKey: XSZXGQIWTDDMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(oxolan-3-ylmethyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(oxolan-3-ylmethyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[4-phenyl-1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.528498
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9826356
• LogD (pH = 7.4): 0.51400506
• Log P: 2.301499
• 摩尔折射率: 85.1108 cm^3
• 极化性: 33.26468 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.81
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4