4-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 775482
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c(c[nH]n1)Cl
• Canonical SMILES: CN(C(=O)c1n[nH]cc1Cl)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H23ClN4O/c1-22(18(24)17-16(19)12-20-21-17)15-8-5-10-23(13-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H,20,21)
• InChIKey: VEQRFGCGGNYYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.120244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.369983
• LogD (pH = 7.4): 2.142191
• Log P: 2.9573824
• 摩尔折射率: 97.6479 cm^3
• 极化性: 36.9415 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5