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

• ChemBase编号: 471148
• 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)n(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cccn1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H33FN4O/c1-25(2)14-15-28(23(29)22-11-7-12-26(22)3)17-19-8-6-13-27(16-19)18-20-9-4-5-10-21(20)24/h4-5,7,9-12,19H,6,8,13-18H2,1-3H3
• InChIKey: CCDJGBWSWWIBGT-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)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methylpyrrole-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.488357
• LogD (pH = 7.4): 1.038072
• Log P: 2.9095826
• 摩尔折射率: 117.4812 cm^3
• 极化性: 44.455418 Å^3
• 极化表面积: 31.72 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: 0
• Log P: 1.52
• LOG S: -3.42
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 8