N-(propan-2-yl)-2-(1-propylpiperidin-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 570177
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1CCN(CC1)CCC)C(C)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H36N4O/c1-7-10-23-11-8-18(9-12-23)13-20(25)24(15(2)3)14-19-16(4)21-22(6)17(19)5/h15,18H,7-14H2,1-6H3
• InChIKey: FHXCZNQSIGOJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-(1-propylpiperidin-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-(1-propylpiperidin-4-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-(1-propylpiperidin-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.114332
• LogD (pH = 7.4): 0.28580722
• Log P: 2.228269
• 摩尔折射率: 116.2579 cm^3
• 极化性: 40.206375 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7