N1,N1-dimethyl-N4-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-1,4-dicarboxamide

• ChemBase编号: 550998
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(CCCc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-25(2)23(29)27-16-12-20(13-17-27)22(28)24-21-11-7-15-26(18-21)14-6-10-19-8-4-3-5-9-19/h3-5,8-9,20-21H,6-7,10-18H2,1-2H3,(H,24,28)
• InChIKey: WAYITNZSRXLGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-[1-(3-phenylpropyl)-3-piperidinyl]-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.861293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9911765
• LogD (pH = 7.4): 0.74004585
• Log P: 1.9626266
• 摩尔折射率: 117.0291 cm^3
• 极化性: 45.18027 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: 2.38
• LOG S: -4.1
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6