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

• ChemBase编号: 777298
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-16-20(26)23-13-9-19(10-14-23)24-12-4-7-18(15-24)21(27)22-11-8-17-5-2-1-3-6-17/h1-3,5-6,18-19,25H,4,7-16H2,(H,22,27)
• InChIKey: AQVFOPFKQYECNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.630099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.103478
• LogD (pH = 7.4): -1.8303655
• Log P: 0.28550777
• 摩尔折射率: 105.727 cm^3
• 极化性: 41.058846 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6