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

• ChemBase编号: 833662
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c24-14-18(25)22-9-5-17(6-10-22)23-8-2-4-16(13-23)19(26)21-12-15-3-1-7-20-11-15/h1,3,7,11,16-17,24H,2,4-6,8-10,12-14H2,(H,21,26)
• InChIKey: BCEYJCFMPZLSPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.623674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6710725
• LogD (pH = 7.4): -3.3215027
• Log P: -1.2208259
• 摩尔折射率: 98.8151 cm^3
• 极化性: 38.33257 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -1.07
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5