1-(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 682588
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CN(CC)C)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H35N5O2/c1-3-25(2)17-21(28)26-13-9-20(10-14-26)27-12-6-7-18(16-27)22(29)24-15-19-8-4-5-11-23-19/h4-5,8,11,18,20H,3,6-7,9-10,12-17H2,1-2H3,(H,24,29)
• InChIKey: MDRIIUBUGKPUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(N-ethyl-N-methylglycyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.721659
• LogD (pH = 7.4): -2.6814506
• Log P: -0.07379949
• 摩尔折射率: 114.7683 cm^3
• 极化性: 44.7466 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.18
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7