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

• ChemBase编号: 454080
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN4O2/c1-24(2)21(28)26-12-9-16(10-13-26)20(27)23-18-7-5-11-25(15-18)14-17-6-3-4-8-19(17)22/h3-4,6,8,16,18H,5,7,9-15H2,1-2H3,(H,23,27)
• InChIKey: OTXXIKRXHUFMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34258008
• LogD (pH = 7.4): 1.1545212
• Log P: 1.3720986
• 摩尔折射率: 107.8895 cm^3
• 极化性: 41.24666 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.91
• LOG S: -3.28
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4