1-[(2-methylphenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 313421
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(C1CN(Cc2c(C)cccc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccccc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-19-8-2-3-9-20(19)17-28-15-7-10-21(18-28)25(29)27-23-12-4-5-13-24(23)30-22-11-6-14-26-16-22/h2-6,8-9,11-14,16,21H,7,10,15,17-18H2,1H3,(H,27,29)
• InChIKey: HPJDEAGIOCPMQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.218291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0221165
• LogD (pH = 7.4): 2.5312726
• Log P: 4.3739986
• 摩尔折射率: 120.231 cm^3
• 极化性: 46.01727 Å^3
• 极化表面积: 54.46 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: 4.27
• LOG S: -4.57
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6