N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 500012
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)n(ncc1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccnn1C
• InChI: InChI=1S/C17H21ClN4O/c1-21-16(8-9-19-21)17(23)20-15-3-2-10-22(12-15)11-13-4-6-14(18)7-5-13/h4-9,15H,2-3,10-12H2,1H3,(H,20,23)
• InChIKey: NBSJQUQPGMBKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.534022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66532713
• LogD (pH = 7.4): 2.0524154
• Log P: 2.2081501
• 摩尔折射率: 103.4617 cm^3
• 极化性: 35.047836 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4