2-{1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 545722
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(C(c2ncccc2)CCC1)CCOc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OCCN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H22N2O/c1-15-6-4-7-16(14-15)21-13-12-20-11-5-9-18(20)17-8-2-3-10-19-17/h2-4,6-8,10,14,18H,5,9,11-13H2,1H3
• InChIKey: GGHNDQZFMWYFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[2-(3-methylphenoxy)ethyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.186377
• LogD (pH = 7.4): 2.9355376
• Log P: 3.5536668
• 摩尔折射率: 84.8013 cm^3
• 极化性: 33.336494 Å^3
• 极化表面积: 25.36 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: 3.4
• LOG S: -2.85
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5