1-(cyclohex-3-en-1-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 513136
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CC1CCC=CC1)N1CCCCC1
• InChI: InChI=1S/C24H34N2O2/c27-24(26-15-5-2-6-16-26)21-9-11-22(12-10-21)28-23-13-17-25(18-14-23)19-20-7-3-1-4-8-20/h1,3,9-12,20,23H,2,4-8,13-19H2
• InChIKey: CLIWUZHUQOVCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-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): 0.31324586
• LogD (pH = 7.4): 1.4224381
• Log P: 3.743101
• 摩尔折射率: 115.8477 cm^3
• 极化性: 44.248558 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5