(2S)-2-amino-1-[4-({4-[(2,2-dimethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 399468
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)C)CC1)CN1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCOC(C1)(C)C)[C@@H](N)C
• InChI: InChI=1S/C18H32N6O2/c1-14(19)17(25)23-6-4-15(5-7-23)10-24-12-16(20-21-24)11-22-8-9-26-18(2,3)13-22/h12,14-15H,4-11,13,19H2,1-3H3/t14-/m0/s1
• InChIKey: DZHNBXGSJBLIIF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-({4-[(2,2-dimethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-({4-[(2,2-dimethylmorpholin-4-yl)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]propan-1-one
• 别名: (2S)-1-[4-({4-[(2,2-dimethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1706035
• LogD (pH = 7.4): -1.1481136
• Log P: -0.119314454
• 摩尔折射率: 111.8643 cm^3
• 极化性: 39.15614 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.83
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 5