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

• ChemBase编号: 517149
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CC1CCC=CC1)N1CCCC1
• InChI: InChI=1S/C23H32N2O2/c26-23(25-14-4-5-15-25)20-8-10-21(11-9-20)27-22-12-16-24(17-13-22)18-19-6-2-1-3-7-19/h1-2,8-11,19,22H,3-7,12-18H2
• InChIKey: NEYSATNXYSMLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-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): -0.13132277
• LogD (pH = 7.4): 0.9778696
• Log P: 3.2985322
• 摩尔折射率: 111.2467 cm^3
• 极化性: 42.404606 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: 3.52
• LOG S: -4.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5