1-(cyclohex-3-en-1-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 838258
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H29N3O2/c28-24(20-12-15-27(16-13-20)18-19-5-2-1-3-6-19)26-21-8-10-22(11-9-21)29-23-7-4-14-25-17-23/h1-2,4,7-11,14,17,19-20H,3,5-6,12-13,15-16,18H2,(H,26,28)
• InChIKey: GVGVNVJQEFTVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21611807
• LogD (pH = 7.4): 1.0821823
• Log P: 3.7325585
• 摩尔折射率: 117.5928 cm^3
• 极化性: 44.730656 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6