(1s,4s)-4-[4-(2-phenylmorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase编号: 489162
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CC(OCC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c20-15-6-8-16(9-7-15)24-12-17(21-22-24)19(25)23-10-11-26-18(13-23)14-4-2-1-3-5-14/h1-5,12,15-16,18H,6-11,13,20H2/t15-,16+,18?
• InChIKey: SCEJYFZRMMSRKH-BYICEURKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(2-phenylmorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-[4-(2-phenylmorpholine-4-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• 别名: (cis-4-{4-[(2-phenylmorpholin-4-yl)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): -1.4524198
• LogD (pH = 7.4): -1.1656678
• Log P: 1.5754827
• 摩尔折射率: 109.5167 cm^3
• 极化性: 37.801464 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.89
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 3