N-cyclohexyl-4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 453217
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(c1cc(N2CC(CO)(CCC2)CC)ccn1)N(C1CCCCC1)C
• Canonical SMILES: CCC1(CO)CCCN(C1)c1ccnc(c1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-21(16-25)11-7-13-24(15-21)18-10-12-22-19(14-18)20(26)23(2)17-8-5-4-6-9-17/h10,12,14,17,25H,3-9,11,13,15-16H2,1-2H3
• InChIKey: KVTPBRBCOJVYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-2-carboxamide
• 别名: N-cyclohexyl-4-[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.071064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0456543
• LogD (pH = 7.4): 3.1030803
• Log P: 3.1038678
• 摩尔折射率: 105.2311 cm^3
• 极化性: 40.187748 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.15
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5