(3R,4S)-3,4-dimethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 862884
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H23N3O2/c1-4-5-12-11(8-15-16-12)13(18)17-7-6-14(3,19)10(2)9-17/h8,10,19H,4-7,9H2,1-3H3,(H,15,16)/t10-,14+/m1/s1
• InChIKey: YKGKXQUNTPOHKW-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.470553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9297068
• LogD (pH = 7.4): 0.9298182
• Log P: 0.9298567
• 摩尔折射率: 75.2155 cm^3
• 极化性: 28.219213 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.04
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3