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

• ChemBase编号: 428497
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(Cc2ccncc2)CCC(CNC(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O/c24-20(14-17-4-2-1-3-5-17)22-15-18-8-12-23(13-9-18)16-19-6-10-21-11-7-19/h4,6-7,10-11,18H,1-3,5,8-9,12-16H2,(H,22,24)
• InChIKey: QQCRMCONDZBCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-cyclohex-1-en-1-yl-N-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.802709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80068016
• LogD (pH = 7.4): 0.9503972
• Log P: 2.0841196
• 摩尔折射率: 98.7147 cm^3
• 极化性: 38.09567 Å^3
• 极化表面积: 45.23 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: 2.23
• LOG S: -2.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6