4-{3-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzoyl}morpholine

• ChemBase编号: 701037
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)ccc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H36N2O3/c1-20(2)22-8-6-21(7-9-22)19-27-12-10-24(11-13-27)31-25-5-3-4-23(18-25)26(29)28-14-16-30-17-15-28/h3-6,18,22,24H,1,7-17,19H2,2H3/t22-/m1/s1
• InChIKey: XGYUPRHLFCRYGB-JOCHJYFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35270783
• LogD (pH = 7.4): 2.057449
• Log P: 3.3794913
• 摩尔折射率: 125.9123 cm^3
• 极化性: 48.378216 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6