1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 350949
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: c12c(CN3C(C(=O)Nc4ccc(Oc5cnccc5)cc4)CCCC3)cccc1non2
• Canonical SMILES: O=C(C1CCCCN1Cc1cccc2c1non2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H23N5O3/c30-24(26-18-9-11-19(12-10-18)31-20-6-4-13-25-15-20)22-8-1-2-14-29(22)16-17-5-3-7-21-23(17)28-32-27-21/h3-7,9-13,15,22H,1-2,8,14,16H2,(H,26,30)
• InChIKey: MYJZBKACISWWAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7107757
• LogD (pH = 7.4): 3.2827804
• Log P: 3.5218875
• 摩尔折射率: 121.0106 cm^3
• 极化性: 46.875687 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.66
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6