1-[4-(4-methylphenoxy)piperidin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 526466
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)COCC2OCCC2)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C19H27NO4/c1-15-4-6-16(7-5-15)24-17-8-10-20(11-9-17)19(21)14-22-13-18-3-2-12-23-18/h4-7,17-18H,2-3,8-14H2,1H3
• InChIKey: QHRZYJAILDGXFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.817743
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8271639
• LogD (pH = 7.4): 1.8271639
• Log P: 1.8271639
• 摩尔折射率: 91.9928 cm^3
• 极化性: 36.011444 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.68
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6