4-chloro-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 586690
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: c1(n(cc(c1)Cl)C)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cc(cn1C)Cl)CCc1ccccc1
• InChI: InChI=1S/C21H28ClN3O/c1-23-11-8-18(9-12-23)15-25(13-10-17-6-4-3-5-7-17)21(26)20-14-19(22)16-24(20)2/h3-7,14,16,18H,8-13,15H2,1-2H3
• InChIKey: IQJASWKKOHNDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide
• 别名: 4-chloro-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.42256036
• LogD (pH = 7.4): 2.0371082
• Log P: 3.5993855
• 摩尔折射率: 108.9043 cm^3
• 极化性: 41.474785 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: 2.91
• LOG S: -4.41
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6