N-(2-methoxyethyl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 550094
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(CC2=CC[C@@H](C(=C)C)CC2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C21H36N2O2/c1-17(2)20-7-4-19(5-8-20)16-23-13-10-18(11-14-23)6-9-21(24)22-12-15-25-3/h4,18,20H,1,5-16H2,2-3H3,(H,22,24)/t20-/m1/s1
• InChIKey: XDAUSQHNCCJIBY-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propanamide
• 别名: 3-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.878424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.668127
• LogD (pH = 7.4): 0.5954252
• Log P: 2.7238266
• 摩尔折射率: 105.3022 cm^3
• 极化性: 40.90182 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8