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

• ChemBase编号: 314671
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccc1C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-19-5-2-3-6-21(19)18-28-15-12-20(13-16-28)25(29)27-22-8-10-23(11-9-22)30-24-7-4-14-26-17-24/h2-11,14,17,20H,12-13,15-16,18H2,1H3,(H,27,29)
• InChIKey: QQOHBFYXWGTRFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88850826
• LogD (pH = 7.4): 2.434411
• Log P: 4.2180915
• 摩尔折射率: 120.385 cm^3
• 极化性: 46.015316 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: 4.06
• LOG S: -4.49
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6