({4-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 754983
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c(cn(n1)C)Cl
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1nn(cc1Cl)C)C
• InChI: InChI=1S/C19H25ClN4O/c1-22(2)12-14-7-9-15(10-8-14)17-6-4-5-11-24(17)19(25)18-16(20)13-23(3)21-18/h7-10,13,17H,4-6,11-12H2,1-3H3
• InChIKey: QKTOPHXLCBSIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10805054
• LogD (pH = 7.4): 1.7383094
• Log P: 3.2649963
• 摩尔折射率: 113.2335 cm^3
• 极化性: 38.769035 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4