N-[(1r,4r)-4-hydroxycyclohexyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 315091
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)O)cc2c(nc1)CCCC2
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C16H22N2O2/c19-14-7-5-13(6-8-14)18-16(20)12-9-11-3-1-2-4-15(11)17-10-12/h9-10,13-14,19H,1-8H2,(H,18,20)/t13-,14-
• InChIKey: QXCORXHSGSMBAE-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-hydroxycyclohexyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1r,4r)-4-hydroxycyclohexyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.241032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5248125
• LogD (pH = 7.4): 1.5680299
• Log P: 1.568612
• 摩尔折射率: 77.6183 cm^3
• 极化性: 29.69052 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.94
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2