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

• ChemBase编号: 555619
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)[nH]c(cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc([nH]1)CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H32FN3O/c1-3-21-10-11-22(25-21)23(28)27(4-2)17-19-8-6-13-26(16-19)14-12-18-7-5-9-20(24)15-18/h5,7,9-11,15,19,25H,3-4,6,8,12-14,16-17H2,1-2H3
• InChIKey: GXEQUHNODPFBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,5-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N,5-diethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.865966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0351487
• LogD (pH = 7.4): 2.7507448
• Log P: 4.034815
• 摩尔折射率: 113.7427 cm^3
• 极化性: 42.856754 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.53
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 8