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

• ChemBase编号: 566700
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C20H30N6O2/c27-11-1-2-18-15-25(8-7-19(18)26-9-12-28-13-10-26)14-16-3-5-17(6-4-16)20-21-23-24-22-20/h3-6,18-19,27H,1-2,7-15H2,(H,21,22,23,24)/t18-,19+/m1/s1
• InChIKey: ZDRLDRAQSMAKDK-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.467425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.76501
• LogD (pH = 7.4): -0.5155773
• Log P: -0.26886103
• 摩尔折射率: 122.0356 cm^3
• 极化性: 42.502853 Å^3
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.58
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 7