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

• ChemBase编号: 435945
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H26N6O3/c26-18(27)7-6-15-14-24(9-8-17(15)23-10-12-28-13-11-23)19-20-21-22-25(19)16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,26,27)/t15-,17+/m1/s1
• InChIKey: BBUWCNBHUSWDHW-WBVHZDCISA-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]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6798024
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.039547
• LogD (pH = 7.4): -1.2271903
• Log P: -1.0431188
• 摩尔折射率: 106.7042 cm^3
• 极化性: 40.194332 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.67
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6