[(3R,5R)-1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 345747
• 分子式: C15H24ClN5O3
• 平均质量: 357.83576
• 单一同位素质量: 357.15676733
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C15H24ClN5O3/c16-12-13(18-19-14(12)17)15(23)21-7-10(5-11(8-21)9-22)6-20-1-3-24-4-2-20/h10-11,22H,1-9H2,(H3,17,18,19)/t10-,11-/m1/s1
• InChIKey: ZZXGCEGGPDWVKO-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.298319
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5655482
• LogD (pH = 7.4): -1.0950391
• Log P: -0.8940036
• 摩尔折射率: 92.55 cm^3
• 极化性: 34.79635 Å^3
• 极化表面积: 107.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: -1.18
• LOG S: -2.11
• 极化表面积: 107.71 Å^2