[(3S,5R)-5-[(dimethylamino)methyl]-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidin-3-yl]methanol

• ChemBase编号: 386697
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)cc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H28N6O2/c1-14-20-21-22-25(14)12-15-4-6-18(7-5-15)19(27)24-10-16(9-23(2)3)8-17(11-24)13-26/h4-7,16-17,26H,8-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: FTZQPEUMQKJOAL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.387055
• LogD (pH = 7.4): -2.0988278
• Log P: -0.0029434816
• 摩尔折射率: 117.9315 cm^3
• 极化性: 39.352444 Å^3
• 极化表面积: 87.38 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: -1.52
• LOG S: -3.13
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6