1-(cyclohex-3-en-1-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 541448
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C(=O)(c1c(OC2CCN(CC3CC=CCC3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)CC1CCC=CC1)N1CCCC1
• InChI: InChI=1S/C23H32N2O2/c26-23(25-14-6-7-15-25)21-10-4-5-11-22(21)27-20-12-16-24(17-13-20)18-19-8-2-1-3-9-19/h1-2,4-5,10-11,19-20H,3,6-9,12-18H2
• InChIKey: OOVJGAJMPMEPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-4-[2-(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): -0.12211048
• LogD (pH = 7.4): 1.0314043
• Log P: 3.2985322
• 摩尔折射率: 111.2467 cm^3
• 极化性: 42.407364 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: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5