N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 620219
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1n(cc(c1)CCCN(C(=O)CCC1CN(CCC1)C)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H30N4O/c1-19-10-4-6-15(13-19)8-9-17(22)20(2)11-5-7-16-12-18-21(3)14-16/h12,14-15H,4-11,13H2,1-3H3
• InChIKey: JQFNUHZIVPFUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-3-(1-methylpiperidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
• 别名: N-methyl-3-(1-methyl-3-piperidinyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7434081
• LogD (pH = 7.4): -0.19424152
• Log P: 1.5003766
• 摩尔折射率: 101.9567 cm^3
• 极化性: 34.840847 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: 1.06
• LOG S: -2.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7