2-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine

• ChemBase编号: 645059
• 分子式: C21H26N2
• 平均质量: 306.44454
• 单一同位素质量: 306.20959884
• SMILES: N1(CC(C1)c1ncccc1)C/C(=C\CC(C)C)/c1ccccc1
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C21H26N2/c1-17(2)11-12-19(18-8-4-3-5-9-18)14-23-15-20(16-23)21-10-6-7-13-22-21/h3-10,12-13,17,20H,11,14-16H2,1-2H3/b19-12+
• InChIKey: ZBJUPDIGNRHNLY-XDHOZWIPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine
• 别名: 2-{1-[(2Z)-5-methyl-2-phenyl-2-hexen-1-yl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2822406
• LogD (pH = 7.4): 4.024472
• Log P: 4.606187
• 摩尔折射率: 97.6727 cm^3
• 极化性: 38.086502 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.59
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6