1-(5-methylhex-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 645962
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(CC2)C(CCC(=C)C)C)cc1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1)CCC(=C)C
• InChI: InChI=1S/C24H36N2O2/c1-19(2)7-8-20(3)25-17-13-23(14-18-25)28-22-11-9-21(10-12-22)24(27)26-15-5-4-6-16-26/h9-12,20,23H,1,4-8,13-18H2,2-3H3
• InChIKey: FEPCICBIFMHFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylhex-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(5-methylhex-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(1,4-dimethyl-4-penten-1-yl)-4-[4-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71593326
• LogD (pH = 7.4): 1.9548235
• Log P: 4.115155
• 摩尔折射率: 116.2056 cm^3
• 极化性: 44.98223 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7