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

• ChemBase编号: 401716
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: C(=O)(c1[nH]ccc1)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C20H26FN3O/c1-23(20(25)19-6-3-10-22-19)15-17-8-12-24(13-9-17)11-7-16-4-2-5-18(21)14-16/h2-6,10,14,17,22H,7-9,11-13,15H2,1H3
• InChIKey: SCAZMDDSWPIFCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.766362
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.014815034
• LogD (pH = 7.4): 1.7235346
• Log P: 2.9143667
• 摩尔折射率: 99.4192 cm^3
• 极化性: 37.413013 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: 1.47
• LOG S: -2.96
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6