1-(4-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 769141
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(CC1)(C(=O)NCC1CN(CC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C17H24N2O2/c1-19-10-7-13(12-19)11-18-16(20)17(8-9-17)14-3-5-15(21-2)6-4-14/h3-6,13H,7-12H2,1-2H3,(H,18,20)
• InChIKey: QRUJPSFNPKEAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.630907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6373034
• LogD (pH = 7.4): -0.06980763
• Log P: 1.5897259
• 摩尔折射率: 83.3903 cm^3
• 极化性: 32.53456 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5