2-{4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxymethyl}pyridine

• ChemBase编号: 664516
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(CC=C(CC1)C)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CC1=CCN(CC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C19H22N2O/c1-16-9-12-21(13-10-16)14-17-5-7-19(8-6-17)22-15-18-4-2-3-11-20-18/h2-9,11H,10,12-15H2,1H3
• InChIKey: YSURXHQMGQOROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxymethyl}pyridine
• IUPAC传统名: 2-{4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxymethyl}pyridine
• 别名: 2-({4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35033295
• LogD (pH = 7.4): 2.1094046
• Log P: 3.2329571
• 摩尔折射率: 90.384 cm^3
• 极化性: 35.02067 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: 3.23
• LOG S: -1.8
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5