N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 842103
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CCC(CC(=O)NCC(c2c(C)cccc2)O)CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCC(c1ccccc1C)O
• InChI: InChI=1S/C19H30N2O2/c1-14(2)21-10-8-16(9-11-21)12-19(23)20-13-18(22)17-7-5-4-6-15(17)3/h4-7,14,16,18,22H,8-13H2,1-3H3,(H,20,23)
• InChIKey: MTEPVEXCSKLPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.109202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0851402
• LogD (pH = 7.4): 0.3249804
• Log P: 2.2495575
• 摩尔折射率: 94.4477 cm^3
• 极化性: 36.81583 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6