2-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 666434
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(CC(N2CCCCC2)C1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: C1CCN(CC1)C1CN(C1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C21H27N3O/c1-4-12-24(13-5-1)20-15-23(16-20)14-18-7-9-21(10-8-18)25-17-19-6-2-3-11-22-19/h2-3,6-11,20H,1,4-5,12-17H2
• InChIKey: MKRYJCWSXIWJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-({4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.076339714
• LogD (pH = 7.4): 1.7927797
• Log P: 3.1024966
• 摩尔折射率: 100.8597 cm^3
• 极化性: 39.73137 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.0
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6