N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 855391
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C)C
• InChI: InChI=1S/C21H29FN4O/c1-16-14-20(25(3)23-16)21(27)24(2)15-17-8-11-26(12-9-17)13-10-18-6-4-5-7-19(18)22/h4-7,14,17H,8-13,15H2,1-3H3
• InChIKey: PFGUOAVVMHZKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5190038
• LogD (pH = 7.4): 1.2238162
• Log P: 2.3937128
• 摩尔折射率: 118.1553 cm^3
• 极化性: 40.04789 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6