3-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 837602
• 分子式: C16H26ClN3O2
• 平均质量: 327.84954
• 单一同位素质量: 327.17135477
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C16H26ClN3O2/c1-12(2)8-13-10-19(7-5-16(13,3)22)15(21)4-6-20-11-14(17)9-18-20/h9,11-13,22H,4-8,10H2,1-3H3/t13-,16+/m0/s1
• InChIKey: FZQJSUNEJAKQEO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6146575
• LogD (pH = 7.4): 1.6146722
• Log P: 1.6146723
• 摩尔折射率: 98.6953 cm^3
• 极化性: 34.10505 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5