N-[(1-benzylpiperidin-4-yl)methyl]-1-tert-butyl-N-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 639736
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1ccn(c1)C(C)(C)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O/c1-23(2,3)26-15-12-21(18-26)22(27)24(4)16-20-10-13-25(14-11-20)17-19-8-6-5-7-9-19/h5-9,12,15,18,20H,10-11,13-14,16-17H2,1-4H3
• InChIKey: ILSAJINNGUHRFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-1-tert-butyl-N-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-1-tert-butyl-N-methylpyrrole-3-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-1-tert-butyl-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): 0.6458489
• LogD (pH = 7.4): 2.244873
• Log P: 3.8406382
• 摩尔折射率: 113.2726 cm^3
• 极化性: 43.300793 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6