N1,N1-dimethyl-N4-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 719385
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C25H40N4O2/c1-19(2)16-20-7-9-21(10-8-20)17-28-13-5-6-23(18-28)26-24(30)22-11-14-29(15-12-22)25(31)27(3)4/h7-10,19,22-23H,5-6,11-18H2,1-4H3,(H,26,30)
• InChIKey: XXLCOVPJLQOUIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.747793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39652276
• LogD (pH = 7.4): 2.166038
• Log P: 2.9189744
• 摩尔折射率: 126.4649 cm^3
• 极化性: 48.85981 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.51
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5