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

• ChemBase编号: 489438
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H27N3O3/c1-30-23-5-2-4-19(16-23)18-28-14-11-20(12-15-28)25(29)27-21-7-9-22(10-8-21)31-24-6-3-13-26-17-24/h2-10,13,16-17,20H,11-12,14-15,18H2,1H3,(H,27,29)
• InChIKey: PLTAEAJMPNKPHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61277753
• LogD (pH = 7.4): 2.4081717
• Log P: 3.5469985
• 摩尔折射率: 121.807 cm^3
• 极化性: 46.754314 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: 3.53
• LOG S: -4.08
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6