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

• ChemBase编号: 732599
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(NCC(CN1CCCC1)O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OC(CN1CCCC1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,24)10-9-15-5-7-16(8-6-15)18(23)20-13-17(22)14-21-11-3-4-12-21/h5-8,17,22,24H,3-4,9-14H2,1-2H3,(H,20,23)
• InChIKey: HSDYYINKFLCVQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.375277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6313245
• LogD (pH = 7.4): 0.013983771
• Log P: 1.504701
• 摩尔折射率: 96.7846 cm^3
• 极化性: 37.216877 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8