N-(cyclohex-1-en-1-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 666416
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: N1(C(CCC(=O)NCC2=CCCCC2)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCC1=CCCCC1
• InChI: InChI=1S/C16H28N2O/c1-18-12-6-5-9-15(18)10-11-16(19)17-13-14-7-3-2-4-8-14/h7,15H,2-6,8-13H2,1H3,(H,17,19)
• InChIKey: JLQHGHSUITZSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.192244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0803512
• LogD (pH = 7.4): 0.19681008
• Log P: 2.3073509
• 摩尔折射率: 80.5762 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.5
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5