[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 391853
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=C(C)OCCO1)CCOc1ccccc1
• InChI: InChI=1S/C20H27NO5/c1-16-18(26-13-12-24-16)19(23)21-10-5-8-20(14-21,15-22)9-11-25-17-6-3-2-4-7-17/h2-4,6-7,22H,5,8-15H2,1H3
• InChIKey: CAVMFBDJVWZGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• 别名: [1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84536505
• LogD (pH = 7.4): 0.8453662
• Log P: 0.8453662
• 摩尔折射率: 99.7806 cm^3
• 极化性: 38.31996 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.94
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6