1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 688658
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)CCCn2cncc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCn1cncc1
• InChI: InChI=1S/C18H29N3O3/c1-15-13-21(17(22)3-2-8-20-10-7-19-14-20)9-6-18(15,23)16-4-11-24-12-5-16/h7,10,14-16,23H,2-6,8-9,11-13H2,1H3/t15-,18+/m1/s1
• InChIKey: PXUMZVNHBFFTJS-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6674073
• LogD (pH = 7.4): -0.20324099
• Log P: -0.13454266
• 摩尔折射率: 92.3879 cm^3
• 极化性: 35.848076 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.17
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5