methyl 2-[4-(4-methoxyphenoxy)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 325759
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(C(=O)OC)cccn1)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)c1ncccc1C(=O)OC
• InChI: InChI=1S/C19H22N2O4/c1-23-14-5-7-15(8-6-14)25-16-9-12-21(13-10-16)18-17(19(22)24-2)4-3-11-20-18/h3-8,11,16H,9-10,12-13H2,1-2H3
• InChIKey: WHLHRYGAOMKTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(4-methoxyphenoxy)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[4-(4-methoxyphenoxy)piperidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-[4-(4-methoxyphenoxy)-1-piperidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8814738
• LogD (pH = 7.4): 2.9550617
• Log P: 2.9560916
• 摩尔折射率: 95.1159 cm^3
• 极化性: 36.26968 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 3.04
• LOG S: -4.29
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6