[(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 630841
• 分子式: C19H24N2
• 平均质量: 280.40726
• 单一同位素质量: 280.19394878
• SMILES: C1(C(C1)(C)C)(CN(Cc1ccncc1)C)c1ccccc1
• Canonical SMILES: CN(CC1(CC1(C)C)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C19H24N2/c1-18(2)14-19(18,17-7-5-4-6-8-17)15-21(3)13-16-9-11-20-12-10-16/h4-12H,13-15H2,1-3H3
• InChIKey: IMXZNFFBZJNWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl](methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(2,2-dimethyl-1-phenylcyclopropyl)-N-methyl-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35541394
• LogD (pH = 7.4): 1.9329658
• Log P: 3.5764184
• 摩尔折射率: 87.9026 cm^3
• 极化性: 34.543533 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: 3.99
• LOG S: -2.35
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5