4-(hydroxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-ol

• ChemBase编号: 490610
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: C(=O)(c1cc2c(cc1C)OCCO2)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C16H21NO5/c1-11-8-13-14(22-7-6-21-13)9-12(11)15(19)17-4-2-16(20,10-18)3-5-17/h8-9,18,20H,2-7,10H2,1H3
• InChIKey: IHUWMRNMFAOWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15048175
• LogD (pH = 7.4): -0.15048172
• Log P: -0.15048155
• 摩尔折射率: 80.8346 cm^3
• 极化性: 30.86043 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.1
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2