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

• ChemBase编号: 831718
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H27N3O3/c1-30-21-11-7-19(8-12-21)18-28-16-3-2-6-24(28)25(29)27-20-9-13-22(14-10-20)31-23-5-4-15-26-17-23/h4-5,7-15,17,24H,2-3,6,16,18H2,1H3,(H,27,29)
• InChIKey: HLKLBSYWVLWJNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 46.75415 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
• Acid pKa: 13.6908245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.291827
• LogD (pH = 7.4): 3.8115892
• Log P: 4.0141935
• 摩尔折射率: 121.397 cm^3

Provided by Chembridge

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -3.94