N-{4-[({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase编号: 464701
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(CC(CNC(=O)Cc2ccc(NC(=O)CCC)cc2)CCC1)CCO
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCC1CCCN(C1)CCO
• InChI: InChI=1S/C20H31N3O3/c1-2-4-19(25)22-18-8-6-16(7-9-18)13-20(26)21-14-17-5-3-10-23(15-17)11-12-24/h6-9,17,24H,2-5,10-15H2,1H3,(H,21,26)(H,22,25)
• InChIKey: XMHDNOAJLSGQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC传统名: N-{4-[({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}carbamoyl)methyl]phenyl}butanamide
• 别名: N-{4-[2-({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}amino)-2-oxoethyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.156014
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8179657
• LogD (pH = 7.4): -0.13207251
• Log P: 1.2494041
• 摩尔折射率: 104.638 cm^3
• 极化性: 39.93021 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.47
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 9