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

• ChemBase编号: 842756
• 分子式: C24H34FN3O
• 平均质量: 399.5446632
• 单一同位素质量: 399.26859094
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1ccn(c1)C(C)(C)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H34FN3O/c1-24(2,3)28-15-12-21(18-28)23(29)26(4)16-19-8-7-13-27(17-19)14-11-20-9-5-6-10-22(20)25/h5-6,9-10,12,15,18-19H,7-8,11,13-14,16-17H2,1-4H3
• InChIKey: BARSNXKYICPNPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3403509
• LogD (pH = 7.4): 3.0653543
• Log P: 4.313558
• 摩尔折射率: 118.1452 cm^3
• 极化性: 44.69594 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 3.48
• LOG S: -5.08
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 7