N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N1,N1,N4-trimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 681024
• 分子式: C22H33FN4O2
• 平均质量: 404.5214232
• 单一同位素质量: 404.25875454
• SMILES: C(=O)(N1CCC(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)CC1)N(C)C
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C22H33FN4O2/c1-24(2)22(29)27-13-10-17(11-14-27)21(28)25(3)19-8-6-12-26(16-19)15-18-7-4-5-9-20(18)23/h4-5,7,9,17,19H,6,8,10-16H2,1-3H3
• InChIKey: VCGVJYCBJSLVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N1,N1,N4-trimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N1,N1,N4-trimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~1~,N~1~,N~4~-trimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31880942
• LogD (pH = 7.4): 1.2844365
• Log P: 1.5957747
• 摩尔折射率: 112.7862 cm^3
• 极化性: 43.08297 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.65
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4