1-(morpholin-4-yl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 671060
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(C(=O)CCC2CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)CCOCC1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H36N2O2/c1-18(2)21-6-3-20(4-7-21)17-23-11-9-19(10-12-23)5-8-22(25)24-13-15-26-16-14-24/h3,19,21H,1,4-17H2,2H3/t21-/m1/s1
• InChIKey: XPTSWRKVGKYRHA-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.61597604
• LogD (pH = 7.4): 0.6475763
• Log P: 2.7759778
• 摩尔折射率: 108.2299 cm^3
• 极化性: 42.0128 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.72
• LOG S: -2.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6