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

• ChemBase编号: 729390
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c25-16-15-23-13-9-20(10-14-23)24-12-4-7-19(17-24)21(26)22-11-8-18-5-2-1-3-6-18/h1-3,5-6,19-20,25H,4,7-17H2,(H,22,26)
• InChIKey: BMDOIJVQFYNTMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.455424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.791652
• LogD (pH = 7.4): -1.6420447
• Log P: 1.1857594
• 摩尔折射率: 106.0459 cm^3
• 极化性: 41.37869 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7