N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 766967
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)c[nH]cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1c[nH]cc1)C
• InChI: InChI=1S/C20H26FN3O/c1-23(20(25)18-8-10-22-13-18)14-17-3-2-11-24(15-17)12-9-16-4-6-19(21)7-5-16/h4-8,10,13,17,22H,2-3,9,11-12,14-15H2,1H3
• InChIKey: WAWPTRWUBSAZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16338006
• LogD (pH = 7.4): 1.431528
• Log P: 3.0359223
• 摩尔折射率: 99.4429 cm^3
• 极化性: 37.41206 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.24
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6