3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 376929
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H32N4O3/c1-14-18(15(2)21-20-14)3-4-19(25)23-11-16(9-17(12-23)13-24)10-22-5-7-26-8-6-22/h16-17,24H,3-13H2,1-2H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: VANGPCIJVCBOGE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: [(3R*,5R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.995411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1673877
• LogD (pH = 7.4): -0.6320885
• Log P: -0.38859814
• 摩尔折射率: 102.5571 cm^3
• 极化性: 39.050926 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.22
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6