4-{1-[(2,2-diphenylcyclopropyl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 606257
• 分子式: C24H24N2
• 平均质量: 340.46076
• 单一同位素质量: 340.19394878
• SMILES: C1(C(C1)CN1CC(C1)c1ccncc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1(CC1CN1CC(C1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C24H24N2/c1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)15-23(24)18-26-16-20(17-26)19-11-13-25-14-12-19/h1-14,20,23H,15-18H2
• InChIKey: VZNZERIOBMILGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,2-diphenylcyclopropyl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(2,2-diphenylcyclopropyl)methyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[(2,2-diphenylcyclopropyl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8735933
• LogD (pH = 7.4): 2.5449586
• Log P: 4.1093106
• 摩尔折射率: 116.8891 cm^3
• 极化性: 41.51163 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 4.02
• LOG S: -2.81
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5