N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 516902
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: C1(=O)N(CCNC(=O)C2CN(C3CCN(CC3)Cc3ccncc3)CCC2)CCN1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCN1CCNC1=O
• InChI: InChI=1S/C22H34N6O2/c29-21(24-9-14-27-15-10-25-22(27)30)19-2-1-11-28(17-19)20-5-12-26(13-6-20)16-18-3-7-23-8-4-18/h3-4,7-8,19-20H,1-2,5-6,9-17H2,(H,24,29)(H,25,30)
• InChIKey: WCVKFMINFDHOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.338287
• LogD (pH = 7.4): -3.4113688
• Log P: -0.6663277
• 摩尔折射率: 116.7364 cm^3
• 极化性: 45.159523 Å^3
• 极化表面积: 80.81 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: 2
• Log P: -0.2
• LOG S: -2.06
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 7