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

• ChemBase编号: 522155
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(C1N(CCC(C)C)CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CC(CCN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C22H29N3O2/c1-17(2)12-15-25-14-4-3-7-21(25)22(26)24-18-8-10-19(11-9-18)27-20-6-5-13-23-16-20/h5-6,8-11,13,16-17,21H,3-4,7,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: UKRXLKSGUJDVER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3709767
• LogD (pH = 7.4): 3.1914785
• Log P: 4.05831
• 摩尔折射率: 108.7434 cm^3
• 极化性: 42.014282 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -4.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6