(2R,6S)-4-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 605711
• 分子式: C21H28ClN5O2
• 平均质量: 417.93232
• 单一同位素质量: 417.19315284
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN5O2/c1-15-11-26(12-16(2)29-15)19-7-9-25(10-8-19)21(28)20-14-27(24-23-20)13-17-3-5-18(22)6-4-17/h3-6,14-16,19H,7-13H2,1-2H3/t15-,16+
• InChIKey: CBIBXNXLFZWPBC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31573966
• LogD (pH = 7.4): 2.0636055
• Log P: 2.6740463
• 摩尔折射率: 124.5988 cm^3
• 极化性: 43.369427 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: 1.74
• LOG S: -3.79
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4