4-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine

• ChemBase编号: 593765
• 分子式: C21H26N2
• 平均质量: 306.44454
• 单一同位素质量: 306.20959884
• SMILES: N1(C/C(=C\CC(C)C)/c2ccccc2)CC(C1)c1ccncc1
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C21H26N2/c1-17(2)8-9-20(18-6-4-3-5-7-18)14-23-15-21(16-23)19-10-12-22-13-11-19/h3-7,9-13,17,21H,8,14-16H2,1-2H3/b20-9+
• InChIKey: LYGMVKRPAQSKMQ-AWQFTUOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]azetidin-3-yl}pyridine
• 别名: 4-{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): 1.7449594
• LogD (pH = 7.4): 3.559529
• Log P: 4.283999
• 摩尔折射率: 98.2028 cm^3
• 极化性: 38.08433 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