1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 536362
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: C1(=C(C1C(=O)N1CCN(Cc2ncccc2C)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1c1ccccc1)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H25N3O/c1-16-7-6-10-23-19(16)15-24-11-13-25(14-12-24)22(26)21-17(2)20(21)18-8-4-3-5-9-18/h3-10,21H,11-15H2,1-2H3
• InChIKey: MFGCQMZORISYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(2-methyl-3-phenyl-2-cyclopropen-1-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9796643
• LogD (pH = 7.4): 2.5286396
• Log P: 2.5430117
• 摩尔折射率: 104.4589 cm^3
• 极化性: 40.331104 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4