1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 790204
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: N1(C(=O)COCC2OCCC2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C19H26FNO3/c20-17-5-3-15(4-6-17)12-16-7-9-21(10-8-16)19(22)14-23-13-18-2-1-11-24-18/h3-6,16,18H,1-2,7-14H2
• InChIKey: QKEMFMUVPNXSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 4-(4-fluorobenzyl)-1-[(tetrahydro-2-furanylmethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.819315
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5199912
• LogD (pH = 7.4): 2.5199912
• Log P: 2.5199912
• 摩尔折射率: 90.5704 cm^3
• 极化性: 35.00817 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 2.79
• LOG S: -4.03
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6