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

• ChemBase编号: 432570
• 分子式: C15H25ClN4O
• 平均质量: 312.8382
• 单一同位素质量: 312.17168912
• SMILES: n1n(cc(c1)Cl)CCCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C15H25ClN4O/c1-19-8-2-4-13(11-19)5-6-15(21)17-7-3-9-20-12-14(16)10-18-20/h10,12-13H,2-9,11H2,1H3,(H,17,21)
• InChIKey: XBJAFFIJMFBJNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9589726
• LogD (pH = 7.4): -0.40989417
• Log P: 1.2847228
• 摩尔折射率: 96.8506 cm^3
• 极化性: 33.152374 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: 1.6
• LOG S: -2.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7