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

• ChemBase编号: 487730
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C1CCOCC1
• InChI: InChI=1S/C24H38N4O2/c1-2-28(23-9-15-30-16-10-23)24(29)21-6-4-12-27(19-21)22-7-13-26(14-8-22)18-20-5-3-11-25-17-20/h3,5,11,17,21-23H,2,4,6-10,12-16,18-19H2,1H3
• InChIKey: VJIODIXCKHAQSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6923647
• LogD (pH = 7.4): -1.7064035
• Log P: 0.91119796
• 摩尔折射率: 120.9625 cm^3
• 极化性: 47.184597 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.88
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6