2-methoxy-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenol

• ChemBase编号: 637877
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H22N2O4/c1-24-18-11-15(4-5-17(18)22)19(23)21-9-6-16(7-10-21)25-13-14-3-2-8-20-12-14/h2-5,8,11-12,16,22H,6-7,9-10,13H2,1H3
• InChIKey: QXOXDBPNFQWCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenol
• IUPAC传统名: 2-methoxy-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenol
• 别名: 2-methoxy-4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.946312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2176849
• LogD (pH = 7.4): 1.2650791
• Log P: 1.2779884
• 摩尔折射率: 94.3051 cm^3
• 极化性: 36.00192 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.39
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5