2-(cyclohex-1-en-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 610251
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C(=O)(NC1CCN(Cc2cnccc2)CC1)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O/c23-19(13-16-5-2-1-3-6-16)21-18-8-11-22(12-9-18)15-17-7-4-10-20-14-17/h4-5,7,10,14,18H,1-3,6,8-9,11-13,15H2,(H,21,23)
• InChIKey: PNZJVGGVTZOURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[1-(3-pyridinylmethyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.648776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7971276
• LogD (pH = 7.4): 0.96111596
• Log P: 1.6235188
• 摩尔折射率: 93.8967 cm^3
• 极化性: 36.25156 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5