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

• ChemBase编号: 719998
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H29N3O3/c1-14-13-21(17(22)4-2-3-15-11-19-20-12-15)8-7-18(14,23)16-5-9-24-10-6-16/h11-12,14,16,23H,2-10,13H2,1H3,(H,19,20)/t14-,18+/m1/s1
• InChIKey: VSIOKPXLUJKMOW-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]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.993141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58751965
• LogD (pH = 7.4): 0.58766174
• Log P: 0.58766365
• 摩尔折射率: 93.1944 cm^3
• 极化性: 35.841076 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.87
• LOG S: -2.39
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5