4-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]benzamide

• ChemBase编号: 435511
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(NC(CN1CCCC1)(C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(CN1CCCC1)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-19(2,15-22-13-5-6-14-22)21-18(23)17-9-7-16(8-10-17)11-12-20(3,4)24/h7-10,24H,5-6,11-15H2,1-4H3,(H,21,23)
• InChIKey: ABWHJJZPVJVDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]benzamide
• 别名: N-[1,1-dimethyl-2-(1-pyrrolidinyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.079465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36302495
• LogD (pH = 7.4): 1.2356167
• Log P: 2.8321877
• 摩尔折射率: 99.8791 cm^3
• 极化性: 38.44228 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7