(2S)-2-amino-1-(4-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 757325
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1n(cc(n1)CN1CC=C(CC1)c1ccccc1)C1CCN(C(=O)[C@@H](N)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCC(=CC1)c1ccccc1)[C@@H](N)C
• InChI: InChI=1S/C22H30N6O/c1-17(23)22(29)27-13-9-21(10-14-27)28-16-20(24-25-28)15-26-11-7-19(8-12-26)18-5-3-2-4-6-18/h2-7,16-17,21H,8-15,23H2,1H3/t17-/m0/s1
• InChIKey: YQJSCRSVKSZYFG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-(4-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-(4-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)propan-1-one
• 别名: (2S)-1-oxo-1-(4-{4-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7906668
• LogD (pH = 7.4): -0.0010876863
• Log P: 1.1016841
• 摩尔折射率: 126.3964 cm^3
• 极化性: 44.26808 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.52
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5