N-(cyclohex-1-en-1-ylmethyl)-4-(piperidin-1-yl)butanamide

• ChemBase编号: 670425
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: N1(CCCC(=O)NCC2=CCCCC2)CCCCC1
• Canonical SMILES: O=C(NCC1=CCCCC1)CCCN1CCCCC1
• InChI: InChI=1S/C16H28N2O/c19-16(17-14-15-8-3-1-4-9-15)10-7-13-18-11-5-2-6-12-18/h8H,1-7,9-14H2,(H,17,19)
• InChIKey: BPEYCEKEZDAPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-4-(piperidin-1-yl)butanamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 16.192408
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1379856
• LogD (pH = 7.4): 0.14579225
• Log P: 2.2475839
• 摩尔折射率: 80.906 cm^3
• 极化性: 31.242338 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6