N-{[(3S,4S)-3-hydroxy-1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]piperidin-4-yl]methyl}-3-methylbutanamide

• ChemBase编号: 629431
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: N1(C(=O)CN2N=C(CC2)C)C[C@H]([C@H](CNC(=O)CC(C)C)CC1)O
• Canonical SMILES: CC(CC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)CN1CCC(=N1)C)C
• InChI: InChI=1S/C17H30N4O3/c1-12(2)8-16(23)18-9-14-5-6-20(10-15(14)22)17(24)11-21-7-4-13(3)19-21/h12,14-15,22H,4-11H2,1-3H3,(H,18,23)/t14-,15+/m0/s1
• InChIKey: BSFLSZSVXFUFMX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]piperidin-4-yl]methyl}-3-methylbutanamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]piperidin-4-yl]methyl}-3-methylbutanamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}methyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.49006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.073616
• LogD (pH = 7.4): -1.0657293
• Log P: -1.0656278
• 摩尔折射率: 91.8686 cm^3
• 极化性: 35.805676 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.14
• LOG S: -1.15
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6