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

• ChemBase编号: 795510
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)CO
• InChI: InChI=1S/C22H35N3O3/c26-16-20(17-27)23-22(28)19-7-4-11-25(15-19)21-9-13-24(14-10-21)12-8-18-5-2-1-3-6-18/h1-3,5-6,19-21,26-27H,4,7-17H2,(H,23,28)
• InChIKey: DLINZCAISFYWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6743355
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.855836
• LogD (pH = 7.4): -2.4360971
• Log P: 0.5554245
• 摩尔折射率: 112.0084 cm^3
• 极化性: 43.759083 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.26
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8