2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 845371
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC(=O)NCCc2ccc(cc2)OC)CC1)C)O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C20H30N2O3/c1-15-13-22(12-10-20(15,24)17-5-6-17)14-19(23)21-11-9-16-3-7-18(25-2)8-4-16/h3-4,7-8,15,17,24H,5-6,9-14H2,1-2H3,(H,21,23)/t15-,20+/m1/s1
• InChIKey: KCYUMSOPQJFMFT-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-1-piperidinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.26059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79769844
• LogD (pH = 7.4): 0.9238828
• Log P: 1.4420785
• 摩尔折射率: 98.5947 cm^3
• 极化性: 38.680862 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: 2.35
• LOG S: -3.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7