(3R,4R)-4-hydroxy-1-methyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine-3-carboxamide

• ChemBase编号: 371111
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: [C@@H]1(C(=O)NC(CCn2nccc2)C)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)C(=O)NC(CCn1cccn1)C)O
• InChI: InChI=1S/C14H24N4O2/c1-11(4-9-18-7-3-6-15-18)16-14(20)12-10-17(2)8-5-13(12)19/h3,6-7,11-13,19H,4-5,8-10H2,1-2H3,(H,16,20)/t11?,12-,13-/m1/s1
• InChIKey: NNAWZUUCYWWRDY-VFRRUGBOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-1-methyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-hydroxy-1-methyl-N-[4-(pyrazol-1-yl)butan-2-yl]piperidine-3-carboxamide
• 别名: (3R*,4R*)-4-hydroxy-1-methyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.59521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.665944
• LogD (pH = 7.4): -1.9210483
• Log P: -0.76156837
• 摩尔折射率: 88.6834 cm^3
• 极化性: 30.033043 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -1.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5