1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 554889
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C18H27NO3/c1-14-13-19(12-11-18(14,2)21)17(20)6-4-5-15-7-9-16(22-3)10-8-15/h7-10,14,21H,4-6,11-13H2,1-3H3/t14-,18+/m1/s1
• InChIKey: YBAYJRYSIURFKU-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (3R*,4S*)-1-[4-(4-methoxyphenyl)butanoyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• LogD (pH = 7.4): 2.0608294
• Log P: 2.0608294
• 摩尔折射率: 87.4253 cm^3
• 极化性: 34.199123 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.716387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0608292

Provided by Chembridge

• Log P: 2.78
• LOG S: -3.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1