3-[(3R,4S)-4-(morpholin-4-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 571394
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H28N6O2/c26-12-4-5-16-15-24(9-8-18(16)23-10-13-27-14-11-23)19-20-21-22-25(19)17-6-2-1-3-7-17/h1-3,6-7,16,18,26H,4-5,8-15H2/t16-,18+/m1/s1
• InChIKey: NRLFFLCIQCEIEP-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5328971
• LogD (pH = 7.4): 1.1375886
• Log P: 1.543052
• 摩尔折射率: 106.9675 cm^3
• 极化性: 40.27593 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.28
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6