N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 792202
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1n(cc(c1)C)CCCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCCn1ncc(c1)C
• InChI: InChI=1S/C16H28N4O/c1-14-12-18-20(13-14)11-5-9-17-16(21)8-7-15-6-3-4-10-19(15)2/h12-13,15H,3-11H2,1-2H3,(H,17,21)
• InChIKey: WLHBUCRSVOXLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.991395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0641708
• LogD (pH = 7.4): -0.786887
• Log P: 1.3236555
• 摩尔折射率: 96.9572 cm^3
• 极化性: 33.003532 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.24
• LOG S: -2.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7