1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 692333
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CCCn1ccnc1C
• InChI: InChI=1S/C18H29N3O2/c1-14-13-21(11-8-18(14,23)16-5-3-6-16)17(22)7-4-10-20-12-9-19-15(20)2/h9,12,14,16,23H,3-8,10-11,13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: XMEVYXQSHTYFIS-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22102869
• LogD (pH = 7.4): 0.54681426
• Log P: 0.79188114
• 摩尔折射率: 90.0781 cm^3
• 极化性: 35.06251 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.35
• LOG S: -2.68
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5