N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 775722
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CN(C1CCNCC1)C)C
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H29N5O/c1-12-9-13(2)21(19-12)14(3)10-18-16(22)11-20(4)15-5-7-17-8-6-15/h9,14-15,17H,5-8,10-11H2,1-4H3,(H,18,22)
• InChIKey: OREJMRKEDIYLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 15.643865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.617795
• LogD (pH = 7.4): -3.046351
• Log P: -0.29426813
• 摩尔折射率: 100.1004 cm^3
• 极化性: 34.449226 Å^3
• 极化表面积: 62.19 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: 0.8
• LOG S: -2.12
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6