N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 748350
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@H]1[C@H](O)CNCC1)C)C
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C14H24N4O2/c1-9-11(10(2)18(3)17-9)4-5-14(20)16-12-6-7-15-8-13(12)19/h12-13,15,19H,4-8H2,1-3H3,(H,16,20)/t12-,13-/m1/s1
• InChIKey: JLSOXFFHKYDMPV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.201703
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9752228
• LogD (pH = 7.4): -2.8032854
• Log P: -0.8154487
• 摩尔折射率: 88.5836 cm^3
• 极化性: 29.797417 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.95
• LOG S: -1.74
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4