(3R,4R)-1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 777111
• 分子式: C15H23ClN4O3
• 平均质量: 342.82112
• 单一同位素质量: 342.1458683
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C15H23ClN4O3/c1-9-8-20(14(21)12-11(16)13(17)19-18-12)5-4-15(9,22)10-2-6-23-7-3-10/h9-10,22H,2-8H2,1H3,(H3,17,18,19)/t9-,15+/m1/s1
• InChIKey: CKPMHLDWEWOHAJ-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.2989235
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0313952
• LogD (pH = 7.4): -0.031913474
• Log P: -0.031379
• 摩尔折射率: 88.3275 cm^3
• 极化性: 33.26757 Å^3
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.01
• 极化表面积: 104.47 Å^2
• 可自由旋转的化学键: 2