1-({methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 777702
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(cc([nH]1)CN(C(=O)CN1CCC(C(=O)N)CC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)C(=O)N)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-23(18(25)13-24-9-7-15(8-10-24)19(20)26)12-16-11-17(22-21-16)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H2,20,26)(H,21,22)
• InChIKey: NRYGROXCLWJIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({methyl[(5-phenyl-2H-pyrazol-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1123495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4661767
• LogD (pH = 7.4): 0.18401103
• Log P: 0.55646425
• 摩尔折射率: 100.8341 cm^3
• 极化性: 39.710026 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.14
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6