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

• ChemBase编号: 316336
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C27H31N3O3/c1-19-20(2)26(32-3)11-6-22(19)18-30-15-12-21(13-16-30)27(31)29-23-7-9-24(10-8-23)33-25-5-4-14-28-17-25/h4-11,14,17,21H,12-13,15-16,18H2,1-3H3,(H,29,31)
• InChIKey: KHTYYLMIFQDGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3923414
• LogD (pH = 7.4): 3.085515
• Log P: 4.5738416
• 摩尔折射率: 131.8894 cm^3
• 极化性: 50.2862 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: 4.42
• LOG S: -4.9
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6