4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

• ChemBase编号: 724138
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(C1CN(CC1)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,22)11-9-14-5-7-15(8-6-14)17(21)20(4)16-10-12-19(3)13-16/h5-8,16,22H,9-13H2,1-4H3
• InChIKey: QDZBLEAMCQSVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1-methyl-3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7540272
• LogD (pH = 7.4): 1.0199984
• Log P: 1.9011164
• 摩尔折射率: 90.7444 cm^3
• 极化性: 34.755695 Å^3
• 极化表面积: 43.78 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: 1.0
• LOG S: -2.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5