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

• ChemBase编号: 623895
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(CCC(CC(=O)NCC(c2ccc(cc2)OC)O)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(CNC(=O)CC1CCN(CC1)C(C)C)O
• InChI: InChI=1S/C19H30N2O3/c1-14(2)21-10-8-15(9-11-21)12-19(23)20-13-18(22)16-4-6-17(24-3)7-5-16/h4-7,14-15,18,22H,8-13H2,1-3H3,(H,20,23)
• InChIKey: IAXCPFKBOBGKCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.098405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7562329
• LogD (pH = 7.4): -0.34611225
• Log P: 1.578465
• 摩尔折射率: 95.8697 cm^3
• 极化性: 37.563267 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7