1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 708151
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)COc2ccc(cc2)C)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C18H25NO3/c1-13-3-7-16(8-4-13)22-12-17(20)19-10-9-18(21,14(2)11-19)15-5-6-15/h3-4,7-8,14-15,21H,5-6,9-12H2,1-2H3/t14-,18+/m1/s1
• InChIKey: CAMXGFJCRZZJKY-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(4-methylphenoxy)ethanone
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-[(4-methylphenoxy)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2772875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9491179
• LogD (pH = 7.4): 1.9491179
• Log P: 1.9491179
• 摩尔折射率: 85.2349 cm^3
• 极化性: 33.39652 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.48
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4