[(3S,5R)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 333831
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C20H34N4O3/c1-15(2)8-18-10-19(22(3)21-18)20(26)24-12-16(9-17(13-24)14-25)11-23-4-6-27-7-5-23/h10,15-17,25H,4-9,11-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: OKXPFBYLHKLGEP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3034265
• LogD (pH = 7.4): 0.2234819
• Log P: 0.46290728
• 摩尔折射率: 117.625 cm^3
• 极化性: 40.681736 Å^3
• 极化表面积: 70.83 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: 1
• Log P: -0.99
• LOG S: -3.23
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6