1-(cyclohex-3-en-1-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 577428
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-24(20-13-15-27(16-14-20)18-19-7-3-1-4-8-19)26-21-11-12-23(25-17-21)29-22-9-5-2-6-10-22/h1-3,5-6,9-12,17,19-20H,4,7-8,13-16,18H2,(H,26,28)
• InChIKey: ZBZVAZGIHMWMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(3-cyclohexen-1-ylmethyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.89104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86017835
• LogD (pH = 7.4): 1.7045915
• Log P: 4.327016
• 摩尔折射率: 117.9063 cm^3
• 极化性: 44.73522 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: 4.64
• LOG S: -5.23
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6