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

• ChemBase编号: 586942
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H28N4O3/c24-14-18(25)22-10-6-17(7-11-22)23-9-3-4-15(13-23)19(26)21-12-16-5-1-2-8-20-16/h1-2,5,8,15,17,24H,3-4,6-7,9-14H2,(H,21,26)
• InChIKey: XVGXXTHHYIRDSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.52549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.532073
• LogD (pH = 7.4): -3.2173562
• Log P: -1.139354
• 摩尔折射率: 98.2929 cm^3
• 极化性: 38.333397 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