N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 654837
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H27N3O2/c1-20(15-7-9-19-10-8-15)13-18(23)21(16-5-6-16)12-14-3-2-4-17(22)11-14/h2-4,11,15-16,19,22H,5-10,12-13H2,1H3
• InChIKey: BGUZOQFEGUVTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-cyclopropyl-N~1~-(3-hydroxybenzyl)-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 9.354437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5077202
• LogD (pH = 7.4): -1.8020859
• Log P: -0.11621509
• 摩尔折射率: 91.6494 cm^3
• 极化性: 35.83138 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.83
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6