4-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase编号: 358183
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nnn(c1)C1CCN(CC1)CC1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CC1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(23-10-12-26-13-11-23)18-15-24(21-20-18)17-6-8-22(9-7-17)14-16-4-2-1-3-5-16/h15-17H,1-14H2
• InChIKey: FZLKDVIGNBXLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carbonyl}morpholine
• 别名: 4-({1-[1-(cyclohexylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8236693
• LogD (pH = 7.4): -0.8380992
• Log P: 1.6266618
• 摩尔折射率: 112.0888 cm^3
• 极化性: 38.543175 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.32
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4