N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 337541
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: C(=O)(c1c[nH]nc1)N(CC1CN(CCC1)CCO)C
• Canonical SMILES: OCCN1CCCC(C1)CN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C13H22N4O2/c1-16(13(19)12-7-14-15-8-12)9-11-3-2-4-17(10-11)5-6-18/h7-8,11,18H,2-6,9-10H2,1H3,(H,14,15)
• InChIKey: YKLNDXTZIQCQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.04

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.001594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6058397
• LogD (pH = 7.4): -1.8993986
• Log P: -0.8028884
• 摩尔折射率: 75.0798 cm^3
• 极化性: 27.991787 Å^3
• 极化表面积: 72.46 Å^2