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

• ChemBase编号: 558349
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c(c[nH]n1)Cl
• Canonical SMILES: CN(C(=O)c1n[nH]cc1Cl)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25ClN4O/c1-23(19(25)18-17(20)13-21-22-18)16-10-6-12-24(14-16)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3,(H,21,22)
• InChIKey: OIJBWSJMANUSRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.124241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6366125
• LogD (pH = 7.4): 2.3880165
• Log P: 3.359412
• 摩尔折射率: 102.2489 cm^3
• 极化性: 38.781235 Å^3
• 极化表面积: 52.23 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: 2.94
• LOG S: -4.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6