N3,N3-diethyl-N1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 427719
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1C)N1CCCC1)CC
• InChI: InChI=1S/C22H34N4O2/c1-4-24(5-2)21(27)18-10-9-15-26(16-18)22(28)23-19-11-8-12-20(17(19)3)25-13-6-7-14-25/h8,11-12,18H,4-7,9-10,13-16H2,1-3H3,(H,23,28)
• InChIKey: OEDDGLYNWSMCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3,N3-diethyl-N1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3,N3-diethyl-N1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]piperidine-1,3-dicarboxamide
• 别名: N~3~,N~3~-diethyl-N~1~-(2-methyl-3-pyrrolidin-1-ylphenyl)piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.494406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8802612
• LogD (pH = 7.4): 2.9343338
• Log P: 2.935069
• 摩尔折射率: 115.7426 cm^3
• 极化性: 42.93888 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.19
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5