4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 825717
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1(c2cc(C(=O)NCC3CN(CC3)C)ccc2C)cccc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C18H23N3O/c1-14-5-6-16(11-17(14)21-8-3-4-9-21)18(22)19-12-15-7-10-20(2)13-15/h3-6,8-9,11,15H,7,10,12-13H2,1-2H3,(H,19,22)
• InChIKey: GRZCJBKNRBSGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(pyrrol-1-yl)benzamide
• 别名: 4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.527085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6159413
• LogD (pH = 7.4): 0.955948
• Log P: 2.606897
• 摩尔折射率: 100.396 cm^3
• 极化性: 34.771126 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.6
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4