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

• ChemBase编号: 853972
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(CC(NC(=O)CC2=CCCCC2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H27N3O/c23-19(13-16-7-2-1-3-8-16)21-18-10-6-12-22(15-18)14-17-9-4-5-11-20-17/h4-5,7,9,11,18H,1-3,6,8,10,12-15H2,(H,21,23)
• InChIKey: XNNRBXBAMQTSOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.610147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83570564
• LogD (pH = 7.4): 2.0632436
• Log P: 2.1623936
• 摩尔折射率: 93.1537 cm^3
• 极化性: 36.252415 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: 2.72
• LOG S: -3.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5