(1s,4s)-4-{4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 561272
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C19H33N5O2/c1-14(2)4-3-5-17-12-23(10-11-26-17)19(25)18-13-24(22-21-18)16-8-6-15(20)7-9-16/h13-17H,3-12,20H2,1-2H3/t15-,16+,17?
• InChIKey: JZSHQQPGSPGTGP-SJPCQFCGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67683744
• LogD (pH = 7.4): -0.39008546
• Log P: 2.3510652
• 摩尔折射率: 112.5283 cm^3
• 极化性: 39.264515 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.41
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6