N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide

• ChemBase编号: 776857
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1CC[C@]([C@@H](C1)C)(C)O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-13-11-20(10-8-17(13,2)22)12-16(21)19-9-7-14-3-5-15(18)6-4-14/h3-6,13,22H,7-12H2,1-2H3,(H,19,21)/t13-,17+/m1/s1
• InChIKey: OLQXNBGNKYBJNC-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.531493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43497065
• LogD (pH = 7.4): 1.2799865
• Log P: 1.780025
• 摩尔折射率: 89.7429 cm^3
• 极化性: 35.07483 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5