N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 793556
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: C(=O)(c1[nH]ccc1)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc[nH]1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H28FN3O/c1-2-25(21(26)20-9-4-11-23-20)16-18-7-5-12-24(15-18)13-10-17-6-3-8-19(22)14-17/h3-4,6,8-9,11,14,18,23H,2,5,7,10,12-13,15-16H2,1H3
• InChIKey: QQHMXKMRWYFZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760785
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.31856948
• LogD (pH = 7.4): 2.036215
• Log P: 3.3127313
• 摩尔折射率: 104.069 cm^3
• 极化性: 39.253326 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.48
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7