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

• ChemBase编号: 688458
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(c(C(=O)OC)cccn1)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccnc1N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O3/c1-23-18(22)16-6-3-9-20-17(16)21-10-7-14(8-11-21)24-15-5-2-4-13(19)12-15/h2-6,9,12,14H,7-8,10-11H2,1H3
• InChIKey: YQIHJLNJCBCCFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1818469
• LogD (pH = 7.4): 3.2554348
• Log P: 3.256465
• 摩尔折射率: 88.8691 cm^3
• 极化性: 33.435986 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.32
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5