(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol

• ChemBase编号: 417915
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)(CC1)Cn1nccc1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H29N3O2/c1-14(2)11-15-12-20(10-7-17(15,3)23)16(22)18(5-6-18)13-21-9-4-8-19-21/h4,8-9,14-15,23H,5-7,10-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: BEHQZPBMXZWARP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• 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
• Acid pKa: 14.707172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6457685
• LogD (pH = 7.4): 1.6459006
• Log P: 1.6459024
• 摩尔折射率: 101.1638 cm^3
• 极化性: 35.13328 Å^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.16