N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 835281
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N(C(=O)CCC1CCN(CC1)C)C(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)CCC1CCN(CC1)C
• InChI: InChI=1S/C19H30N2O2/c1-15-3-6-17(7-4-15)18(11-14-22)20-19(23)8-5-16-9-12-21(2)13-10-16/h3-4,6-7,16,18,22H,5,8-14H2,1-2H3,(H,20,23)
• InChIKey: RIETXXGVWIBESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.602907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3891597
• LogD (pH = 7.4): -0.060487133
• Log P: 1.980703
• 摩尔折射率: 94.7467 cm^3
• 极化性: 36.817333 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: 1.95
• LOG S: -3.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7