1-[3-(1H-pyrazol-1-yl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 636788
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: C(=O)(C1N(CCCn2nccc2)CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCn1cccn1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c29-23(22-7-1-2-14-27(22)15-5-17-28-16-4-13-25-28)26-19-8-10-20(11-9-19)30-21-6-3-12-24-18-21/h3-4,6,8-13,16,18,22H,1-2,5,7,14-15,17H2,(H,26,29)
• InChIKey: KTTFAFBFVSWVCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6912775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29439673
• LogD (pH = 7.4): 2.0951319
• Log P: 2.7369325
• 摩尔折射率: 128.179 cm^3
• 极化性: 44.646957 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8