N-(1-hydroxybutan-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 726028
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(Cc1c(C)cccc1)C(CO)CC)C1(CCNCC1)C
• Canonical SMILES: CCC(N(C(=O)C1(C)CCNCC1)Cc1ccccc1C)CO
• InChI: InChI=1S/C19H30N2O2/c1-4-17(14-22)21(13-16-8-6-5-7-15(16)2)18(23)19(3)9-11-20-12-10-19/h5-8,17,20,22H,4,9-14H2,1-3H3
• InChIKey: JOTAHOFIGPSBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-4-methyl-N-(2-methylbenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6613746
• LogD (pH = 7.4): -0.056771167
• Log P: 2.563546
• 摩尔折射率: 94.0808 cm^3
• 极化性: 36.818058 Å^3
• 极化表面积: 52.57 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: 2.13
• LOG S: -3.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6