1-cyclopentyl-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 584891
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-19-8-9-20(22(25)24-12-4-5-13-24)21(16-19)27-18-10-14-23(15-11-18)17-6-2-3-7-17/h8-9,16-18H,2-7,10-15H2,1H3
• InChIKey: ZLVHMKRHIWVURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cyclopentyl-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-cyclopentyl-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62229764
• LogD (pH = 7.4): 0.71777815
• Log P: 2.7432013
• 摩尔折射率: 107.2615 cm^3
• 极化性: 41.47623 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4