1-(cyclohex-3-en-1-ylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 414453
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)CC1CC=CCC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C18H26N2O/c1-15-7-8-17(19-13-15)18(21)9-11-20(12-10-18)14-16-5-3-2-4-6-16/h2-3,7-8,13,16,21H,4-6,9-12,14H2,1H3
• InChIKey: NBFNUBVGFXVDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(cyclohex-3-en-1-ylmethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7956734
• LogD (pH = 7.4): 0.5186549
• Log P: 2.5904317
• 摩尔折射率: 87.5885 cm^3
• 极化性: 33.751038 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.97
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3