1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 399416
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)cc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H36N2O2/c1-20(2)22-7-5-21(6-8-22)19-27-17-13-25(14-18-27)30-24-11-9-23(10-12-24)26(29)28-15-3-4-16-28/h5,9-12,22,25H,1,3-4,6-8,13-19H2,2H3/t22-/m1/s1
• InChIKey: ZLTXTPCBXRZRBD-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96008205
• LogD (pH = 7.4): 2.6573668
• Log P: 4.003789
• 摩尔折射率: 124.3788 cm^3
• 极化性: 47.699173 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: 4.85
• LOG S: -5.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6