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

• ChemBase编号: 766757
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H27FN4O/c1-15-12-19(23-22-15)20(26)24(2)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-18(17)21/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: UHHPNHPNTDUIJX-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,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.924372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08996799
• LogD (pH = 7.4): 1.6464833
• Log P: 2.8456337
• 摩尔折射率: 103.1492 cm^3
• 极化性: 38.293056 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6