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

• ChemBase编号: 469249
• 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)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C16H28N4O/c1-14-11-18-20(12-14)10-4-8-17-16(21)7-6-15-5-3-9-19(2)13-15/h11-12,15H,3-10,13H2,1-2H3,(H,17,21)
• InChIKey: BACXTGBTJKXDGF-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-3-yl)propanamide
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.992121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.049705
• LogD (pH = 7.4): -0.50051886
• Log P: 1.1940995
• 摩尔折射率: 97.087 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: 1.12
• LOG S: -2.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7