3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 416794
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)C1CC=CCC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C21H29N3O2/c25-20(23-16-18-5-4-12-22-15-18)9-8-17-10-13-24(14-11-17)21(26)19-6-2-1-3-7-19/h1-2,4-5,12,15,17,19H,3,6-11,13-14,16H2,(H,23,25)
• InChIKey: HNJVBRQUAHQFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.25971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7259188
• LogD (pH = 7.4): 1.7974455
• Log P: 1.7984593
• 摩尔折射率: 103.3107 cm^3
• 极化性: 39.608105 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -3.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6