2-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxymethyl}pyridine

• ChemBase编号: 555628
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(Cc2cc(OCc3ncccc3)ccc2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C18H22N2O2/c1-21-18-8-10-20(13-18)12-15-5-4-7-17(11-15)22-14-16-6-2-3-9-19-16/h2-7,9,11,18H,8,10,12-14H2,1H3
• InChIKey: OLYYGMRTIVBEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxymethyl}pyridine
• IUPAC传统名: 2-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxymethyl}pyridine
• 别名: 2-({3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}methyl)pyridine

理论计算性质

JChem

• LogD (pH = 5.5): -0.6320697
• LogD (pH = 7.4): 1.1278461
• Log P: 2.2464702
• 摩尔折射率: 86.6075 cm^3
• 极化性: 34.07897 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.39
• LOG S: -0.26
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0