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

• ChemBase编号: 665762
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c([nH]cc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cc[nH]c1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H33FN4O/c1-18-21(10-11-25-18)23(29)28(14-13-26(2)3)16-19-7-6-12-27(15-19)17-20-8-4-5-9-22(20)24/h4-5,8-11,19,25H,6-7,12-17H2,1-3H3
• InChIKey: WSAFDODFUAIMJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.019456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3966944
• LogD (pH = 7.4): 1.1269822
• Log P: 2.9654667
• 摩尔折射率: 117.8567 cm^3
• 极化性: 44.458717 Å^3
• 极化表面积: 42.58 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.73
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 8