2-(4-chloro-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 372230
• 分子式: C16H24ClN3O3
• 平均质量: 341.83306
• 单一同位素质量: 341.15061932
• SMILES: n1(ncc(c1)Cl)CC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H24ClN3O3/c1-12-9-19(15(21)11-20-10-14(17)8-18-20)5-4-16(12,22)13-2-6-23-7-3-13/h8,10,12-13,22H,2-7,9,11H2,1H3/t12-,16+/m1/s1
• InChIKey: YTYUVRWATNLSJM-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26646978
• LogD (pH = 7.4): 0.26648188
• Log P: 0.26648208
• 摩尔折射率: 98.7902 cm^3
• 极化性: 34.11725 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3