N-[2-(4-fluorophenoxy)pyridin-3-yl]-3-propoxypiperidine-1-carboxamide

• ChemBase编号: 478243
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N1CC(OCCC)CCC1)Nc1c(Oc2ccc(F)cc2)nccc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c1-2-13-26-17-5-4-12-24(14-17)20(25)23-18-6-3-11-22-19(18)27-16-9-7-15(21)8-10-16/h3,6-11,17H,2,4-5,12-14H2,1H3,(H,23,25)
• InChIKey: UVIZUJOZXNPOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenoxy)pyridin-3-yl]-3-propoxypiperidine-1-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenoxy)pyridin-3-yl]-3-propoxypiperidine-1-carboxamide
• 别名: N-[2-(4-fluorophenoxy)pyridin-3-yl]-3-propoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.981533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6424267
• LogD (pH = 7.4): 3.6423478
• Log P: 3.6424563
• 摩尔折射率: 101.5322 cm^3
• 极化性: 38.322166 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.49
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6