(2S)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 750335
• 分子式: C12H22N2O2
• 平均质量: 226.31528
• 单一同位素质量: 226.16812795
• SMILES: C1(CN(C(=O)[C@H]2NCCCC2)C)(CC1)CO
• Canonical SMILES: OCC1(CC1)CN(C(=O)[C@@H]1CCCCN1)C
• InChI: InChI=1S/C12H22N2O2/c1-14(8-12(9-15)5-6-12)11(16)10-4-2-3-7-13-10/h10,13,15H,2-9H2,1H3/t10-/m0/s1
• InChIKey: YVBGEKIGVJMZJS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpiperidine-2-carboxamide
• 别名: (2S)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.144579
• LogD (pH = 7.4): -1.6336383
• Log P: -0.13435626
• 摩尔折射率: 62.3957 cm^3
• 极化性: 24.735209 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4