1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 447459
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: N1(C(=O)COCC2OCCCC2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C20H29NO5/c1-23-18-7-2-3-8-19(18)26-16-9-11-21(12-10-16)20(22)15-24-14-17-6-4-5-13-25-17/h2-3,7-8,16-17H,4-6,9-15H2,1H3
• InChIKey: YJAMAYJZLTUMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 4-(2-methoxyphenoxy)-1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.817743
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6006399
• LogD (pH = 7.4): 1.6006399
• Log P: 1.6006399
• 摩尔折射率: 98.0158 cm^3
• 极化性: 38.62113 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7