1-[(4-fluoro-3-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 462455
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)F)OC)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H26FN3O3/c1-31-24-14-18(10-11-21(24)26)16-29-13-5-6-19(17-29)25(30)28-22-8-2-3-9-23(22)32-20-7-4-12-27-15-20/h2-4,7-12,14-15,19H,5-6,13,16-17H2,1H3,(H,28,30)
• InChIKey: AAKSNWHRVQHZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(4-fluoro-3-methoxybenzyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.367161
• LogD (pH = 7.4): 3.172613
• Log P: 3.845608
• 摩尔折射率: 121.8694 cm^3
• 极化性: 46.408356 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.62
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6