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

• ChemBase编号: 361679
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C18H29N3O3/c1-14-12-21(17(22)4-3-15-11-19-20(2)13-15)8-7-18(14,23)16-5-9-24-10-6-16/h11,13-14,16,23H,3-10,12H2,1-2H3/t14-,18+/m1/s1
• InChIKey: WMQIIAJUQGYMFB-KDOFPFPSSA-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]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 0.26666757
• LogD (pH = 7.4): 0.2667697
• Log P: 0.26677105
• 摩尔折射率: 103.8094 cm^3
• 极化性: 35.762127 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.23
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4