N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-1-ethyl-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 487302
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H29ClN4O/c1-3-26-16-19(13-23-26)21(27)24(2)14-18-5-4-11-25(15-18)12-10-17-6-8-20(22)9-7-17/h6-9,13,16,18H,3-5,10-12,14-15H2,1-2H3
• InChIKey: PBUKVWGFXWDBRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.018371226
• LogD (pH = 7.4): 1.5560329
• Log P: 3.2020488
• 摩尔折射率: 122.9245 cm^3
• 极化性: 42.32616 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6