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

• ChemBase编号: 473082
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1[nH]ccc1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)N(C(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C18H22FN3O/c1-21(18(23)17-9-4-10-20-17)15-7-5-11-22(13-15)12-14-6-2-3-8-16(14)19/h2-4,6,8-10,15,20H,5,7,11-13H2,1H3
• InChIKey: NOTWGVXRKMTNAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.758989
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.76685905
• LogD (pH = 7.4): 2.341389
• Log P: 2.6225076
• 摩尔折射率: 89.6254 cm^3
• 极化性: 33.807106 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.17
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4