N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 818277
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: n1n(cc(c1)Cl)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C14H23ClN4O/c1-18-7-2-3-12(10-18)4-5-14(20)16-6-8-19-11-13(15)9-17-19/h9,11-12H,2-8,10H2,1H3,(H,16,20)
• InChIKey: ZLZURVRMVLFXEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9448185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0189319
• LogD (pH = 7.4): -0.4698539
• Log P: 1.224763
• 摩尔折射率: 91.9852 cm^3
• 极化性: 31.31634 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6