1-(cyclopentylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 768964
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)(c1c(OC2CCN(CC3CCCC3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)CC1CCCC1)N1CCCC1
• InChI: InChI=1S/C22H32N2O2/c25-22(24-13-5-6-14-24)20-9-3-4-10-21(20)26-19-11-15-23(16-12-19)17-18-7-1-2-8-18/h3-4,9-10,18-19H,1-2,5-8,11-17H2
• InChIKey: SPEUPCAQCVZHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(cyclopentylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(cyclopentylmethyl)-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): -0.19053282
• LogD (pH = 7.4): 1.0219924
• Log P: 3.2158852
• 摩尔折射率: 105.5291 cm^3
• 极化性: 40.80321 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: 3.44
• LOG S: -4.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5