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

• ChemBase编号: 781814
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1)C)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H29FN4O/c1-16-13-20(23-25(16)3)21(27)24(2)14-17-7-6-11-26(15-17)12-10-18-8-4-5-9-19(18)22/h4-5,8-9,13,17H,6-7,10-12,14-15H2,1-3H3
• InChIKey: KHULDTRTOFCTTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.034489397
• LogD (pH = 7.4): 1.7712828
• Log P: 2.9693098
• 摩尔折射率: 118.3652 cm^3
• 极化性: 40.051678 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: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6