N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 569550
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1c(nccc1)O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cccnc1O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c22-17-16(9-4-10-19-17)18(23)20-15-8-5-11-21(13-15)12-14-6-2-1-3-7-14/h4,9-10,14-15H,1-3,5-8,11-13H2,(H,19,22)(H,20,23)
• InChIKey: DMQDCUPGHPPNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.06871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18418348
• LogD (pH = 7.4): 1.7908847
• Log P: 3.0538235
• 摩尔折射率: 91.1459 cm^3
• 极化性: 35.04182 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.03
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4