4-(hydroxymethyl)-4-(oxan-2-ylmethyl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 444852
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CCC(CC2OCCCC2)(CC1)CO)NCCc1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)NCCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C21H32N2O3/c24-17-21(16-19-8-4-5-15-26-19)10-13-23(14-11-21)20(25)22-12-9-18-6-2-1-3-7-18/h1-3,6-7,19,24H,4-5,8-17H2,(H,22,25)
• InChIKey: BECCCIQWZJGTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-4-(oxan-2-ylmethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-4-(oxan-2-ylmethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-(hydroxymethyl)-N-(2-phenylethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.941342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0381396
• LogD (pH = 7.4): 2.0381396
• Log P: 2.0381396
• 摩尔折射率: 103.2338 cm^3
• 极化性: 40.14922 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.64
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6