4-{[1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidin-4-yl]methyl}morpholine

• ChemBase编号: 783226
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C1(=C(C1C(=O)N1CCC(CN2CCOCC2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H28N2O2/c1-16-19(18-5-3-2-4-6-18)20(16)21(24)23-9-7-17(8-10-23)15-22-11-13-25-14-12-22/h2-6,17,20H,7-15H2,1H3
• InChIKey: PPCIQLHGIRARCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidin-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidin-4-yl]methyl}morpholine
• 别名: 4-({1-[(2-methyl-3-phenyl-2-cyclopropen-1-yl)carbonyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47682056
• LogD (pH = 7.4): 1.2675525
• Log P: 1.8631047
• 摩尔折射率: 100.7777 cm^3
• 极化性: 39.028015 Å^3
• 极化表面积: 32.78 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: 2.33
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4