N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 746201
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(NCC1N(CCC1)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-4-21-12-6-9-17(21)14-20-18(22)16-8-5-7-15(13-16)10-11-19(2,3)23/h5,7-8,13,17,23H,4,6,9-12,14H2,1-3H3,(H,20,22)
• InChIKey: JHJWOMQWJAHXNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.874303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44629812
• LogD (pH = 7.4): 1.2699578
• Log P: 2.551611
• 摩尔折射率: 95.2409 cm^3
• 极化性: 36.59899 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: 1.99
• LOG S: -3.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7